GENERAL INFO

Title: 000178056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104842
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: -979.813145103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 -1.0370 -4.7783 4.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0366 -130.2670 -142.6328 -4.2828 -5.5977 -3.0862

JOB |

Energies

Energy Value Units
SCF Done: -979.813165905 Eh
Zero-point correction 0.380937 Eh
Thermal correction to Energy 0.402591 Eh
Thermal correction to Enthalpy 0.403535 Eh
Thermal correction to Gibbs Free Energy 0.327140 Eh
Sum of electronic and zero-point Energies -979.432229 Eh
Sum of electronic and thermal Energies -979.410575 Eh
Sum of electronic and thermal Enthalpies -979.409631 Eh
Sum of electronic and thermal Free Energies -979.486026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0457 0.8728 -4.8109 4.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9986 -130.1291 -142.9383 -3.8881 4.9180 2.5925

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