GENERAL INFO

Title: 000013787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -979.785640220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0006 1.1393 -2.7235 3.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2829 -126.4423 -135.5410 -2.7287 3.7435 -7.4986

JOB |

Energies

Energy Value Units
SCF Done: -979.785563246 Eh
Zero-point correction 0.382332 Eh
Thermal correction to Energy 0.402342 Eh
Thermal correction to Enthalpy 0.403287 Eh
Thermal correction to Gibbs Free Energy 0.330971 Eh
Sum of electronic and zero-point Energies -979.403231 Eh
Sum of electronic and thermal Energies -979.383221 Eh
Sum of electronic and thermal Enthalpies -979.382277 Eh
Sum of electronic and thermal Free Energies -979.454592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2159 -0.6171 2.7255 3.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0814 -129.1793 -132.4084 1.0343 -2.3422 -8.5400

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