GENERAL INFO

Title: 000031883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1229.18244682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8862 2.3696 -0.1506 3.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7021 -170.5992 -157.0501 8.2883 0.5492 -6.4083

JOB |

Energies

Energy Value Units
SCF Done: -1229.18245317 Eh
Zero-point correction 0.505538 Eh
Thermal correction to Energy 0.534831 Eh
Thermal correction to Enthalpy 0.535775 Eh
Thermal correction to Gibbs Free Energy 0.441278 Eh
Sum of electronic and zero-point Energies -1228.676916 Eh
Sum of electronic and thermal Energies -1228.647622 Eh
Sum of electronic and thermal Enthalpies -1228.646678 Eh
Sum of electronic and thermal Free Energies -1228.741175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0412 3.7304 0.2134 3.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7464 -172.5107 -161.2677 -4.1244 -4.2679 -7.3814

Report data Creative Commons License
This HTML file Creative Commons License