GENERAL INFO

Title: 000191125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1110.21393105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5930 -0.1257 0.8132 1.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9656 -133.4757 -145.7624 -6.5989 4.9562 -4.4216

JOB |

Energies

Energy Value Units
SCF Done: -1110.21389151 Eh
Zero-point correction 0.402307 Eh
Thermal correction to Energy 0.426229 Eh
Thermal correction to Enthalpy 0.427173 Eh
Thermal correction to Gibbs Free Energy 0.349530 Eh
Sum of electronic and zero-point Energies -1109.811584 Eh
Sum of electronic and thermal Energies -1109.787663 Eh
Sum of electronic and thermal Enthalpies -1109.786719 Eh
Sum of electronic and thermal Free Energies -1109.864362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6023 0.2194 0.7727 1.7924

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8238 -132.5981 -146.8412 -7.2744 -3.7129 2.7346

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