GENERAL INFO

Title: 000130933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -838.877228784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2717 4.3179 -2.8954 5.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3560 -112.1658 -111.6588 -12.9861 20.7957 1.8510

JOB |

Energies

Energy Value Units
SCF Done: -838.877179423 Eh
Zero-point correction 0.258593 Eh
Thermal correction to Energy 0.274852 Eh
Thermal correction to Enthalpy 0.275796 Eh
Thermal correction to Gibbs Free Energy 0.213259 Eh
Sum of electronic and zero-point Energies -838.618587 Eh
Sum of electronic and thermal Energies -838.602328 Eh
Sum of electronic and thermal Enthalpies -838.601383 Eh
Sum of electronic and thermal Free Energies -838.663921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1542 -3.5489 1.5274 5.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0502 -127.8225 -111.0149 -16.6148 -3.9525 6.8971

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