GENERAL INFO

Title: 000059500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37668
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: -1035.49486854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.9357 2.0391 1.6291 15.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8229 -111.2072 -121.5844 -5.1529 1.8954 0.8677

JOB |

Energies

Energy Value Units
SCF Done: -1035.49490788 Eh
Zero-point correction 0.412595 Eh
Thermal correction to Energy 0.435202 Eh
Thermal correction to Enthalpy 0.436146 Eh
Thermal correction to Gibbs Free Energy 0.359947 Eh
Sum of electronic and zero-point Energies -1035.082313 Eh
Sum of electronic and thermal Energies -1035.059706 Eh
Sum of electronic and thermal Enthalpies -1035.058761 Eh
Sum of electronic and thermal Free Energies -1035.134961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6974 -0.8281 2.2998 13.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7846 -111.9356 -121.4536 -1.8321 -0.0737 -1.8640

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