GENERAL INFO

Title: 000196099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1110.17583865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3451 -3.2694 -0.7369 4.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6072 -144.6545 -163.8981 18.4012 19.4356 -2.7117

JOB |

Energies

Energy Value Units
SCF Done: -1110.17587065 Eh
Zero-point correction 0.405228 Eh
Thermal correction to Energy 0.426977 Eh
Thermal correction to Enthalpy 0.427921 Eh
Thermal correction to Gibbs Free Energy 0.353286 Eh
Sum of electronic and zero-point Energies -1109.770643 Eh
Sum of electronic and thermal Energies -1109.748894 Eh
Sum of electronic and thermal Enthalpies -1109.747949 Eh
Sum of electronic and thermal Free Energies -1109.822585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4760 -3.2303 -0.4107 4.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2278 -148.1617 -160.4791 -24.9772 8.8101 9.8214

Report data Creative Commons License
This HTML file Creative Commons License