GENERAL INFO

Title: 000134235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -627.544108560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8783 3.1048 -1.6798 3.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9278 -78.2625 -80.0172 34.7139 8.8123 -4.4309

JOB |

Energies

Energy Value Units
SCF Done: -627.544110276 Eh
Zero-point correction 0.142933 Eh
Thermal correction to Energy 0.158474 Eh
Thermal correction to Enthalpy 0.159418 Eh
Thermal correction to Gibbs Free Energy 0.096822 Eh
Sum of electronic and zero-point Energies -627.401177 Eh
Sum of electronic and thermal Energies -627.385636 Eh
Sum of electronic and thermal Enthalpies -627.384692 Eh
Sum of electronic and thermal Free Energies -627.447288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8612 2.6670 2.3264 3.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5501 -80.2005 -78.7086 -36.2471 0.6903 3.6390

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