GENERAL INFO

Title: 000153393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 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: -648.348588404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3557 2.7510 -2.4278 4.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5632 -95.4769 -89.6585 -2.9890 -1.1926 1.4653

JOB |

Energies

Energy Value Units
SCF Done: -648.348587278 Eh
Zero-point correction 0.216515 Eh
Thermal correction to Energy 0.228112 Eh
Thermal correction to Enthalpy 0.229056 Eh
Thermal correction to Gibbs Free Energy 0.179020 Eh
Sum of electronic and zero-point Energies -648.132072 Eh
Sum of electronic and thermal Energies -648.120476 Eh
Sum of electronic and thermal Enthalpies -648.119531 Eh
Sum of electronic and thermal Free Energies -648.169567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3468 -2.7393 2.4497 4.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0949 -95.3899 -89.9369 2.8629 1.5813 1.6622

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