GENERAL INFO

Title: 000097490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -553.833305920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8562 1.4311 -0.0001 3.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7500 -65.0251 -78.0613 -11.1939 -0.0015 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -553.833308772 Eh
Zero-point correction 0.171917 Eh
Thermal correction to Energy 0.181595 Eh
Thermal correction to Enthalpy 0.182539 Eh
Thermal correction to Gibbs Free Energy 0.136712 Eh
Sum of electronic and zero-point Energies -553.661392 Eh
Sum of electronic and thermal Energies -553.651714 Eh
Sum of electronic and thermal Enthalpies -553.650770 Eh
Sum of electronic and thermal Free Energies -553.696596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8287 1.4843 0.0001 3.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0224 -65.4878 -78.0613 11.4558 -0.0011 0.0008

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