GENERAL INFO

Title: 000016718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12221
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: -552.633207554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7488 0.7430 0.1564 3.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3936 -63.7604 -78.5071 4.0224 0.5678 1.0680

JOB |

Energies

Energy Value Units
SCF Done: -552.633206389 Eh
Zero-point correction 0.147654 Eh
Thermal correction to Energy 0.156787 Eh
Thermal correction to Enthalpy 0.157731 Eh
Thermal correction to Gibbs Free Energy 0.112724 Eh
Sum of electronic and zero-point Energies -552.485553 Eh
Sum of electronic and thermal Energies -552.476419 Eh
Sum of electronic and thermal Enthalpies -552.475475 Eh
Sum of electronic and thermal Free Energies -552.520483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7699 0.6458 0.0025 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1003 -63.4585 -78.5764 -3.3201 0.0090 0.0008

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