GENERAL INFO

Title: 000064056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -762.544540939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5357 0.9776 -0.0567 1.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3480 -112.7135 -99.5324 4.8937 1.7258 -0.3142

JOB |

Energies

Energy Value Units
SCF Done: -762.544541267 Eh
Zero-point correction 0.231866 Eh
Thermal correction to Energy 0.246132 Eh
Thermal correction to Enthalpy 0.247076 Eh
Thermal correction to Gibbs Free Energy 0.190138 Eh
Sum of electronic and zero-point Energies -762.312675 Eh
Sum of electronic and thermal Energies -762.298410 Eh
Sum of electronic and thermal Enthalpies -762.297466 Eh
Sum of electronic and thermal Free Energies -762.354403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5361 -0.6353 0.7447 1.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4051 -106.0530 -106.2124 -4.6967 2.2234 6.6187

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