GENERAL INFO

Title: 000201611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119473
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: -981.024900360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7884 0.4341 -0.4915 1.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0454 -131.7087 -124.9916 -11.7048 -2.0008 -2.2377

JOB |

Energies

Energy Value Units
SCF Done: -981.024748869 Eh
Zero-point correction 0.405783 Eh
Thermal correction to Energy 0.426138 Eh
Thermal correction to Enthalpy 0.427082 Eh
Thermal correction to Gibbs Free Energy 0.356687 Eh
Sum of electronic and zero-point Energies -980.618966 Eh
Sum of electronic and thermal Energies -980.598611 Eh
Sum of electronic and thermal Enthalpies -980.597667 Eh
Sum of electronic and thermal Free Energies -980.668062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8034 -0.4733 0.3895 1.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7007 -130.8423 -125.7860 11.1784 3.7634 -3.2548

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