GENERAL INFO

Title: 000039080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26495
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: -628.933244686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2521 -2.4025 3.7673 5.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7186 -87.9029 -79.4190 3.5124 7.4679 6.6798

JOB |

Energies

Energy Value Units
SCF Done: -628.933245153 Eh
Zero-point correction 0.173118 Eh
Thermal correction to Energy 0.184821 Eh
Thermal correction to Enthalpy 0.185766 Eh
Thermal correction to Gibbs Free Energy 0.133698 Eh
Sum of electronic and zero-point Energies -628.760127 Eh
Sum of electronic and thermal Energies -628.748424 Eh
Sum of electronic and thermal Enthalpies -628.747480 Eh
Sum of electronic and thermal Free Energies -628.799547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2571 -2.3280 3.8096 5.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5568 -87.8184 -79.6450 3.6354 7.5148 6.6898

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