GENERAL INFO

Title: 000031055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20491
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: -1109.05366719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1161 -0.5565 -2.8845 3.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5124 -159.8797 -138.6500 1.5166 3.3998 7.7004

JOB |

Energies

Energy Value Units
SCF Done: -1109.05364736 Eh
Zero-point correction 0.377737 Eh
Thermal correction to Energy 0.401594 Eh
Thermal correction to Enthalpy 0.402538 Eh
Thermal correction to Gibbs Free Energy 0.321744 Eh
Sum of electronic and zero-point Energies -1108.675910 Eh
Sum of electronic and thermal Energies -1108.652053 Eh
Sum of electronic and thermal Enthalpies -1108.651109 Eh
Sum of electronic and thermal Free Energies -1108.731903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9967 0.4576 -2.9852 3.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4124 -159.6019 -138.8704 -0.7924 -4.4057 -7.7678

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