GENERAL INFO

Title: 000093294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -628.903069333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9512 0.8099 0.0111 6.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4392 -73.0712 -83.7318 -3.3384 -0.1129 0.3590

JOB |

Energies

Energy Value Units
SCF Done: -628.903059422 Eh
Zero-point correction 0.173398 Eh
Thermal correction to Energy 0.184830 Eh
Thermal correction to Enthalpy 0.185775 Eh
Thermal correction to Gibbs Free Energy 0.135366 Eh
Sum of electronic and zero-point Energies -628.729661 Eh
Sum of electronic and thermal Energies -628.718229 Eh
Sum of electronic and thermal Enthalpies -628.717285 Eh
Sum of electronic and thermal Free Energies -628.767694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9585 0.7445 0.0039 6.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3626 -72.9996 -83.7439 3.1565 -0.0075 0.0069

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