GENERAL INFO

Title: 000201847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 3
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: -1109.08255354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3812 0.0363 1.5129 1.5606

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6130 -139.0012 -146.2053 -3.2861 -19.1578 -3.3608

JOB |

Energies

Energy Value Units
SCF Done: -1109.08252003 Eh
Zero-point correction 0.378902 Eh
Thermal correction to Energy 0.402261 Eh
Thermal correction to Enthalpy 0.403205 Eh
Thermal correction to Gibbs Free Energy 0.322827 Eh
Sum of electronic and zero-point Energies -1108.703618 Eh
Sum of electronic and thermal Energies -1108.680259 Eh
Sum of electronic and thermal Enthalpies -1108.679315 Eh
Sum of electronic and thermal Free Energies -1108.759693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3541 -0.1282 -1.5147 1.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1536 -137.4062 -147.1542 3.2571 18.8877 0.9356

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