GENERAL INFO

Title: 000169874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -668.251914955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3166 1.0827 0.5440 2.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5981 -78.5439 -88.6267 3.1981 1.1064 -2.7688

JOB |

Energies

Energy Value Units
SCF Done: -668.251920287 Eh
Zero-point correction 0.204043 Eh
Thermal correction to Energy 0.216552 Eh
Thermal correction to Enthalpy 0.217496 Eh
Thermal correction to Gibbs Free Energy 0.162672 Eh
Sum of electronic and zero-point Energies -668.047878 Eh
Sum of electronic and thermal Energies -668.035368 Eh
Sum of electronic and thermal Enthalpies -668.034424 Eh
Sum of electronic and thermal Free Energies -668.089248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2533 -1.2424 -0.4615 2.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5257 -79.3953 -88.2863 -3.6347 -0.6965 -3.3295

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