GENERAL INFO

Title: 000075059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 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: -782.417642020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2179 -0.0004 1.4434 2.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9248 -108.0458 -101.8236 0.0030 -2.5818 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -782.417642087 Eh
Zero-point correction 0.220741 Eh
Thermal correction to Energy 0.234844 Eh
Thermal correction to Enthalpy 0.235788 Eh
Thermal correction to Gibbs Free Energy 0.177645 Eh
Sum of electronic and zero-point Energies -782.196901 Eh
Sum of electronic and thermal Energies -782.182799 Eh
Sum of electronic and thermal Enthalpies -782.181854 Eh
Sum of electronic and thermal Free Energies -782.239997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2224 -0.0004 -1.4365 2.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7913 -108.0458 -101.8002 -0.0014 -2.5877 0.0006

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