GENERAL INFO

Title: 000051188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -767.290822197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7426 2.4984 3.3985 5.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0381 -105.9540 -112.3186 3.6121 3.9852 -6.1781

JOB |

Energies

Energy Value Units
SCF Done: -767.290853082 Eh
Zero-point correction 0.324053 Eh
Thermal correction to Energy 0.339636 Eh
Thermal correction to Enthalpy 0.340580 Eh
Thermal correction to Gibbs Free Energy 0.281209 Eh
Sum of electronic and zero-point Energies -766.966800 Eh
Sum of electronic and thermal Energies -766.951217 Eh
Sum of electronic and thermal Enthalpies -766.950273 Eh
Sum of electronic and thermal Free Energies -767.009644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8048 2.6865 3.1979 5.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9639 -106.6199 -111.7278 4.2848 4.6726 -6.5036

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