GENERAL INFO

Title: 000050202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -743.072358263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3814 -2.8620 -0.0019 6.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3100 -85.1531 -101.9804 -10.1746 -0.0131 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -743.072347202 Eh
Zero-point correction 0.192661 Eh
Thermal correction to Energy 0.204112 Eh
Thermal correction to Enthalpy 0.205056 Eh
Thermal correction to Gibbs Free Energy 0.154893 Eh
Sum of electronic and zero-point Energies -742.879686 Eh
Sum of electronic and thermal Energies -742.868235 Eh
Sum of electronic and thermal Enthalpies -742.867291 Eh
Sum of electronic and thermal Free Energies -742.917454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4170 2.7941 0.0019 6.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7010 -84.8070 -101.9802 9.6048 0.0128 0.0003

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