GENERAL INFO

Title: 000066589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -552.633017286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0272 1.8240 -0.2250 3.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6780 -66.6242 -78.5843 -8.6284 0.3536 -0.1104

JOB |

Energies

Energy Value Units
SCF Done: -552.633038938 Eh
Zero-point correction 0.147708 Eh
Thermal correction to Energy 0.156843 Eh
Thermal correction to Enthalpy 0.157787 Eh
Thermal correction to Gibbs Free Energy 0.112810 Eh
Sum of electronic and zero-point Energies -552.485331 Eh
Sum of electronic and thermal Energies -552.476196 Eh
Sum of electronic and thermal Enthalpies -552.475252 Eh
Sum of electronic and thermal Free Energies -552.520229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3307 1.2037 0.0008 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1598 -63.6707 -78.5713 -5.6909 -0.0056 0.0001

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