GENERAL INFO

Title: 000094161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -905.840684404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4190 1.7670 0.8314 1.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1282 -127.8259 -124.5984 1.8668 -0.3502 1.4939

JOB |

Energies

Energy Value Units
SCF Done: -905.840629090 Eh
Zero-point correction 0.400408 Eh
Thermal correction to Energy 0.421116 Eh
Thermal correction to Enthalpy 0.422060 Eh
Thermal correction to Gibbs Free Energy 0.349516 Eh
Sum of electronic and zero-point Energies -905.440221 Eh
Sum of electronic and thermal Energies -905.419513 Eh
Sum of electronic and thermal Enthalpies -905.418569 Eh
Sum of electronic and thermal Free Energies -905.491113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6038 -1.7982 0.6271 1.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6902 -128.2443 -124.8716 1.9691 0.2150 -1.7452

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