GENERAL INFO

Title: 000195809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -649.562235919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6760 3.8118 0.0978 4.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3870 -98.6933 -88.0483 -8.4464 -2.1640 -0.9283

JOB |

Energies

Energy Value Units
SCF Done: -649.562258143 Eh
Zero-point correction 0.238105 Eh
Thermal correction to Energy 0.251069 Eh
Thermal correction to Enthalpy 0.252013 Eh
Thermal correction to Gibbs Free Energy 0.198783 Eh
Sum of electronic and zero-point Energies -649.324153 Eh
Sum of electronic and thermal Energies -649.311189 Eh
Sum of electronic and thermal Enthalpies -649.310245 Eh
Sum of electronic and thermal Free Energies -649.363475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7342 -3.7558 -0.3392 4.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2611 -98.2907 -88.0016 -9.3511 0.9295 -0.2683

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