GENERAL INFO

Title: 000187074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111963
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: -905.841211189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0965 -0.9188 -2.7599 2.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0050 -128.8489 -132.2901 5.3344 6.4873 -2.0811

JOB |

Energies

Energy Value Units
SCF Done: -905.841290276 Eh
Zero-point correction 0.402099 Eh
Thermal correction to Energy 0.421361 Eh
Thermal correction to Enthalpy 0.422305 Eh
Thermal correction to Gibbs Free Energy 0.354977 Eh
Sum of electronic and zero-point Energies -905.439191 Eh
Sum of electronic and thermal Energies -905.419929 Eh
Sum of electronic and thermal Enthalpies -905.418985 Eh
Sum of electronic and thermal Free Energies -905.486314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1052 0.6662 -2.8317 2.9109

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1495 -129.7022 -131.2856 4.4000 -6.9142 2.0301

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