GENERAL INFO

Title: 000145660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -881.469801731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5081 -0.2033 -1.5464 6.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1554 -109.5149 -128.1545 4.6203 1.9187 -0.9876

JOB |

Energies

Energy Value Units
SCF Done: -881.469750500 Eh
Zero-point correction 0.339312 Eh
Thermal correction to Energy 0.358088 Eh
Thermal correction to Enthalpy 0.359032 Eh
Thermal correction to Gibbs Free Energy 0.291024 Eh
Sum of electronic and zero-point Energies -881.130438 Eh
Sum of electronic and thermal Energies -881.111663 Eh
Sum of electronic and thermal Enthalpies -881.110719 Eh
Sum of electronic and thermal Free Energies -881.178727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4979 0.3903 -1.5538 6.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0703 -109.3736 -128.0615 3.9810 -1.5793 1.3694

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