GENERAL INFO

Title: 000023277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -610.287917306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2403 3.5593 0.4182 6.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1914 -70.9152 -87.4044 21.1008 1.3944 0.4561

JOB |

Energies

Energy Value Units
SCF Done: -610.287914059 Eh
Zero-point correction 0.208105 Eh
Thermal correction to Energy 0.221034 Eh
Thermal correction to Enthalpy 0.221979 Eh
Thermal correction to Gibbs Free Energy 0.168607 Eh
Sum of electronic and zero-point Energies -610.079809 Eh
Sum of electronic and thermal Energies -610.066880 Eh
Sum of electronic and thermal Enthalpies -610.065935 Eh
Sum of electronic and thermal Free Energies -610.119307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1859 3.6623 0.0108 6.3487

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6503 -71.2237 -87.3882 21.4720 -0.0487 -0.0014

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