GENERAL INFO

Title: 000131437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 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: -1071.73796324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4727 -4.4343 0.0822 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2662 -143.2519 -152.2744 -6.4893 -6.2508 -7.7768

JOB |

Energies

Energy Value Units
SCF Done: -1071.73794278 Eh
Zero-point correction 0.368054 Eh
Thermal correction to Energy 0.389489 Eh
Thermal correction to Enthalpy 0.390433 Eh
Thermal correction to Gibbs Free Energy 0.313830 Eh
Sum of electronic and zero-point Energies -1071.369888 Eh
Sum of electronic and thermal Energies -1071.348454 Eh
Sum of electronic and thermal Enthalpies -1071.347509 Eh
Sum of electronic and thermal Free Energies -1071.424113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2085 4.4534 0.1230 4.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4005 -142.3639 -152.8456 -6.4781 5.6283 7.8568

Report data Creative Commons License
This HTML file Creative Commons License