GENERAL INFO

Title: 000037352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 1
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: -1015.19976222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2312 1.6479 0.2304 2.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1119 -147.3680 -139.0509 -0.5141 5.7359 -8.3979

JOB |

Energies

Energy Value Units
SCF Done: -1015.19971463 Eh
Zero-point correction 0.412176 Eh
Thermal correction to Energy 0.433591 Eh
Thermal correction to Enthalpy 0.434535 Eh
Thermal correction to Gibbs Free Energy 0.362041 Eh
Sum of electronic and zero-point Energies -1014.787539 Eh
Sum of electronic and thermal Energies -1014.766124 Eh
Sum of electronic and thermal Enthalpies -1014.765180 Eh
Sum of electronic and thermal Free Energies -1014.837674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8167 -1.8787 -0.2984 2.0702

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4044 -144.7191 -139.8206 6.3694 -4.2674 -10.3809

Report data Creative Commons License
This HTML file Creative Commons License