GENERAL INFO

Title: 000004000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1021.24159059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9482 0.3387 0.0004 1.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9378 -126.2098 -151.7344 -8.8026 -5.8176 3.9826

JOB |

Energies

Energy Value Units
SCF Done: -1021.24157007 Eh
Zero-point correction 0.435518 Eh
Thermal correction to Energy 0.461060 Eh
Thermal correction to Enthalpy 0.462004 Eh
Thermal correction to Gibbs Free Energy 0.379145 Eh
Sum of electronic and zero-point Energies -1020.806052 Eh
Sum of electronic and thermal Energies -1020.780510 Eh
Sum of electronic and thermal Enthalpies -1020.779566 Eh
Sum of electronic and thermal Free Energies -1020.862425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1215 -0.9518 0.3066 1.0073

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4306 -147.5279 -152.2733 -0.0488 9.0999 2.3031

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