GENERAL INFO

Title: 000100006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82340
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: -881.502137271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9712 -2.6505 -2.6744 6.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3108 -132.2483 -125.4405 7.9557 4.7229 -10.5182

JOB |

Energies

Energy Value Units
SCF Done: -881.502150149 Eh
Zero-point correction 0.338877 Eh
Thermal correction to Energy 0.358173 Eh
Thermal correction to Enthalpy 0.359118 Eh
Thermal correction to Gibbs Free Energy 0.291001 Eh
Sum of electronic and zero-point Energies -881.163273 Eh
Sum of electronic and thermal Energies -881.143977 Eh
Sum of electronic and thermal Enthalpies -881.143033 Eh
Sum of electronic and thermal Free Energies -881.211149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0302 2.5203 2.6896 6.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0162 -131.5792 -125.5782 -8.5587 -4.8358 -10.3625

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