GENERAL INFO

Title: 000252775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7NO2
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: -741.950965824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4918 5.1081 -0.1496 6.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5320 -94.8879 -99.2894 11.5237 0.3100 0.1030

JOB |

Energies

Energy Value Units
SCF Done: -741.950953440 Eh
Zero-point correction 0.169391 Eh
Thermal correction to Energy 0.181977 Eh
Thermal correction to Enthalpy 0.182921 Eh
Thermal correction to Gibbs Free Energy 0.129938 Eh
Sum of electronic and zero-point Energies -741.781563 Eh
Sum of electronic and thermal Energies -741.768976 Eh
Sum of electronic and thermal Enthalpies -741.768032 Eh
Sum of electronic and thermal Free Energies -741.821016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9646 4.7529 0.0006 6.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5822 -92.2015 -99.3005 -11.9000 0.0028 -0.0011

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