GENERAL INFO

Title: 000031416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 22 N 2 O 2
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: -1338.43736459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0503 -3.9645 -0.1648 3.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5523 -157.1955 -189.2377 0.1268 -0.6039 4.4000

JOB |

Energies

Energy Value Units
SCF Done: -1338.43734634 Eh
Zero-point correction 0.421737 Eh
Thermal correction to Energy 0.447571 Eh
Thermal correction to Enthalpy 0.448515 Eh
Thermal correction to Gibbs Free Energy 0.363311 Eh
Sum of electronic and zero-point Energies -1338.015609 Eh
Sum of electronic and thermal Energies -1337.989776 Eh
Sum of electronic and thermal Enthalpies -1337.988832 Eh
Sum of electronic and thermal Free Energies -1338.074035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0531 -3.9676 0.0453 3.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5534 -157.5857 -189.4761 -0.1066 -0.6162 -3.2747

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