GENERAL INFO

Title: 000072718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -686.401290857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3752 -1.6876 -1.1270 3.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8373 -98.7098 -85.5771 -5.1013 -4.3768 2.6198

JOB |

Energies

Energy Value Units
SCF Done: -686.401293840 Eh
Zero-point correction 0.220808 Eh
Thermal correction to Energy 0.234839 Eh
Thermal correction to Enthalpy 0.235783 Eh
Thermal correction to Gibbs Free Energy 0.178605 Eh
Sum of electronic and zero-point Energies -686.180486 Eh
Sum of electronic and thermal Energies -686.166455 Eh
Sum of electronic and thermal Enthalpies -686.165511 Eh
Sum of electronic and thermal Free Energies -686.222689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3163 -1.8691 0.9498 3.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8453 -86.9925 -97.8718 -5.9715 1.7828 5.0953

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