GENERAL INFO

Title: 000129274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -837.682907151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7882 -0.6290 1.4614 4.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2333 -106.9089 -103.3279 -19.1607 -0.7669 7.3011

JOB |

Energies

Energy Value Units
SCF Done: -837.682920484 Eh
Zero-point correction 0.236297 Eh
Thermal correction to Energy 0.251698 Eh
Thermal correction to Enthalpy 0.252642 Eh
Thermal correction to Gibbs Free Energy 0.194022 Eh
Sum of electronic and zero-point Energies -837.446624 Eh
Sum of electronic and thermal Energies -837.431223 Eh
Sum of electronic and thermal Enthalpies -837.430279 Eh
Sum of electronic and thermal Free Energies -837.488898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7773 -0.6612 1.4753 4.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2131 -107.1577 -103.4858 -18.8597 -0.5711 7.2832

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