GENERAL INFO

Title: 000154165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1445.82726397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8568 0.3234 -1.4275 1.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2126 -157.2485 -185.3900 19.1018 5.5120 1.6906

JOB |

Energies

Energy Value Units
SCF Done: -1445.82723076 Eh
Zero-point correction 0.413372 Eh
Thermal correction to Energy 0.442683 Eh
Thermal correction to Enthalpy 0.443627 Eh
Thermal correction to Gibbs Free Energy 0.354922 Eh
Sum of electronic and zero-point Energies -1445.413858 Eh
Sum of electronic and thermal Energies -1445.384548 Eh
Sum of electronic and thermal Enthalpies -1445.383603 Eh
Sum of electronic and thermal Free Energies -1445.472309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8407 -0.3480 1.4314 1.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.6723 -158.7953 -185.4300 -21.1652 -5.3894 1.3636

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