GENERAL INFO

Title: 000018429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1035.49444908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4592 -4.2111 -4.9893 6.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6762 -105.9685 -131.6981 -13.7515 -0.7560 9.0375

JOB |

Energies

Energy Value Units
SCF Done: -1035.49446084 Eh
Zero-point correction 0.409973 Eh
Thermal correction to Energy 0.433742 Eh
Thermal correction to Enthalpy 0.434686 Eh
Thermal correction to Gibbs Free Energy 0.355413 Eh
Sum of electronic and zero-point Energies -1035.084488 Eh
Sum of electronic and thermal Energies -1035.060719 Eh
Sum of electronic and thermal Enthalpies -1035.059775 Eh
Sum of electronic and thermal Free Energies -1035.139047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1369 -4.6179 3.9836 6.2037

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3092 -104.0347 -134.3033 14.5840 2.5442 -3.9681

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