GENERAL INFO

Title: 000029254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22546
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: -905.845121985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1719 0.1806 1.6101 1.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7541 -123.5971 -134.9653 0.6894 0.2183 0.7058

JOB |

Energies

Energy Value Units
SCF Done: -905.845113276 Eh
Zero-point correction 0.398726 Eh
Thermal correction to Energy 0.420002 Eh
Thermal correction to Enthalpy 0.420946 Eh
Thermal correction to Gibbs Free Energy 0.348110 Eh
Sum of electronic and zero-point Energies -905.446388 Eh
Sum of electronic and thermal Energies -905.425112 Eh
Sum of electronic and thermal Enthalpies -905.424168 Eh
Sum of electronic and thermal Free Energies -905.497004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1517 0.2093 1.6086 1.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7559 -123.5394 -135.2016 0.7827 0.4976 0.5795

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