GENERAL INFO

Title: 000002031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 2
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: -981.003066587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5031 -0.6543 -1.8765 2.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2321 -132.7369 -131.3096 -0.5873 -2.8168 -4.2577

JOB |

Energies

Energy Value Units
SCF Done: -981.003074156 Eh
Zero-point correction 0.402391 Eh
Thermal correction to Energy 0.425811 Eh
Thermal correction to Enthalpy 0.426756 Eh
Thermal correction to Gibbs Free Energy 0.343485 Eh
Sum of electronic and zero-point Energies -980.600683 Eh
Sum of electronic and thermal Energies -980.577263 Eh
Sum of electronic and thermal Enthalpies -980.576319 Eh
Sum of electronic and thermal Free Energies -980.659589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4094 0.0405 -2.0540 2.4914

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2763 -128.7615 -134.9826 -0.2339 -3.5860 -2.3756

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