GENERAL INFO

Title: 000170146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 4 O 4
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: -1407.63579617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8036 1.5401 -2.6884 15.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.9203 -170.6987 -172.7320 0.2097 11.1097 5.6433

JOB |

Energies

Energy Value Units
SCF Done: -1407.63579908 Eh
Zero-point correction 0.409555 Eh
Thermal correction to Energy 0.437678 Eh
Thermal correction to Enthalpy 0.438622 Eh
Thermal correction to Gibbs Free Energy 0.344689 Eh
Sum of electronic and zero-point Energies -1407.226244 Eh
Sum of electronic and thermal Energies -1407.198121 Eh
Sum of electronic and thermal Enthalpies -1407.197177 Eh
Sum of electronic and thermal Free Energies -1407.291110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3707 4.5982 -1.0320 15.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.9739 -177.2788 -167.5790 6.4605 14.7464 1.5415

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