GENERAL INFO

Title: 000118327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1015.21606012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1546 0.6244 0.0261 3.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0089 -132.3073 -147.4265 5.6532 -0.3837 -0.8627

JOB |

Energies

Energy Value Units
SCF Done: -1015.21604575 Eh
Zero-point correction 0.406567 Eh
Thermal correction to Energy 0.430287 Eh
Thermal correction to Enthalpy 0.431232 Eh
Thermal correction to Gibbs Free Energy 0.352812 Eh
Sum of electronic and zero-point Energies -1014.809479 Eh
Sum of electronic and thermal Energies -1014.785758 Eh
Sum of electronic and thermal Enthalpies -1014.784814 Eh
Sum of electronic and thermal Free Energies -1014.863234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1539 -0.6261 0.0687 3.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2510 -132.4506 -147.3188 5.5091 0.2413 1.5494

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