GENERAL INFO

Title: 000133461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68340
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: -648.385285590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3382 -0.2420 0.0010 3.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3471 -74.4530 -85.2965 -4.6808 0.0031 0.0048

JOB |

Energies

Energy Value Units
SCF Done: -648.385285319 Eh
Zero-point correction 0.214625 Eh
Thermal correction to Energy 0.227151 Eh
Thermal correction to Enthalpy 0.228095 Eh
Thermal correction to Gibbs Free Energy 0.175915 Eh
Sum of electronic and zero-point Energies -648.170661 Eh
Sum of electronic and thermal Energies -648.158135 Eh
Sum of electronic and thermal Enthalpies -648.157190 Eh
Sum of electronic and thermal Free Energies -648.209371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3366 -0.2632 0.0010 3.3470

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8595 -74.5035 -85.2965 -4.7586 0.0046 0.0001

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