GENERAL INFO

Title: 000155956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -611.874066726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3338 1.2525 0.1083 10.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4119 -62.3947 -74.9067 16.1168 2.7790 -0.7519

JOB |

Energies

Energy Value Units
SCF Done: -611.874039815 Eh
Zero-point correction 0.244049 Eh
Thermal correction to Energy 0.257659 Eh
Thermal correction to Enthalpy 0.258603 Eh
Thermal correction to Gibbs Free Energy 0.200991 Eh
Sum of electronic and zero-point Energies -611.629991 Eh
Sum of electronic and thermal Energies -611.616381 Eh
Sum of electronic and thermal Enthalpies -611.615437 Eh
Sum of electronic and thermal Free Energies -611.673049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3531 -1.7880 0.5069 10.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8780 -63.4339 -74.9315 14.7058 -5.0059 -0.9695

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