GENERAL INFO

Title: 000176850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105367
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: -1109.04728372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3531 -1.3318 -3.9612 4.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4394 -138.1464 -159.3778 -2.7967 -6.7689 1.5012

JOB |

Energies

Energy Value Units
SCF Done: -1109.04724875 Eh
Zero-point correction 0.376046 Eh
Thermal correction to Energy 0.400072 Eh
Thermal correction to Enthalpy 0.401016 Eh
Thermal correction to Gibbs Free Energy 0.319403 Eh
Sum of electronic and zero-point Energies -1108.671203 Eh
Sum of electronic and thermal Energies -1108.647177 Eh
Sum of electronic and thermal Enthalpies -1108.646232 Eh
Sum of electronic and thermal Free Energies -1108.727846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2696 -1.2833 -4.0260 4.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3739 -138.5278 -159.1963 -2.9533 -5.3624 3.4331

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