GENERAL INFO

Title: 000151867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99152
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: -628.884123560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7006 1.5287 0.0000 4.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1102 -66.9374 -89.0187 -5.2453 0.0036 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -628.884119730 Eh
Zero-point correction 0.173390 Eh
Thermal correction to Energy 0.183880 Eh
Thermal correction to Enthalpy 0.184824 Eh
Thermal correction to Gibbs Free Energy 0.137232 Eh
Sum of electronic and zero-point Energies -628.710729 Eh
Sum of electronic and thermal Energies -628.700240 Eh
Sum of electronic and thermal Enthalpies -628.699296 Eh
Sum of electronic and thermal Free Energies -628.746888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7362 1.4395 0.0000 4.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7524 -66.5490 -89.0184 4.5699 0.0043 0.0039

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