GENERAL INFO

Title: 000007141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 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: -746.497365612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4998 2.3681 -1.0043 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8478 -93.8713 -110.5731 6.9568 -9.7531 -0.5218

JOB |

Energies

Energy Value Units
SCF Done: -746.497371215 Eh
Zero-point correction 0.244206 Eh
Thermal correction to Energy 0.258517 Eh
Thermal correction to Enthalpy 0.259461 Eh
Thermal correction to Gibbs Free Energy 0.202298 Eh
Sum of electronic and zero-point Energies -746.253165 Eh
Sum of electronic and thermal Energies -746.238854 Eh
Sum of electronic and thermal Enthalpies -746.237910 Eh
Sum of electronic and thermal Free Energies -746.295073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4888 2.4077 -0.9235 2.9777

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0159 -93.6416 -110.8332 7.0852 -9.1788 -0.0843

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