GENERAL INFO

Title: 000136765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69324
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: -649.539783985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9702 -2.0850 0.0001 3.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8501 -91.4892 -90.6645 -3.4785 0.0027 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -649.539786540 Eh
Zero-point correction 0.234353 Eh
Thermal correction to Energy 0.248520 Eh
Thermal correction to Enthalpy 0.249465 Eh
Thermal correction to Gibbs Free Energy 0.193709 Eh
Sum of electronic and zero-point Energies -649.305433 Eh
Sum of electronic and thermal Energies -649.291266 Eh
Sum of electronic and thermal Enthalpies -649.290322 Eh
Sum of electronic and thermal Free Energies -649.346077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9766 2.0759 0.0001 3.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6615 -91.4496 -90.6645 -3.1655 -0.0018 0.0004

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