GENERAL INFO

Title: 000188873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 15 N 5 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: -1309.01154060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1457 0.9367 -3.0673 3.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2622 -150.6290 -196.4302 13.9955 -5.3221 -3.0329

JOB |

Energies

Energy Value Units
SCF Done: -1309.01154899 Eh
Zero-point correction 0.343875 Eh
Thermal correction to Energy 0.366219 Eh
Thermal correction to Enthalpy 0.367163 Eh
Thermal correction to Gibbs Free Energy 0.291951 Eh
Sum of electronic and zero-point Energies -1308.667674 Eh
Sum of electronic and thermal Energies -1308.645330 Eh
Sum of electronic and thermal Enthalpies -1308.644386 Eh
Sum of electronic and thermal Free Energies -1308.719598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1569 -0.8836 3.0749 3.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9095 -151.5263 -196.3130 -12.5212 5.5591 -2.5901

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