GENERAL INFO

Title: 000030770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 6
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: -1276.82033592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1361 -2.2952 -1.7691 2.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2972 -164.0984 -159.6119 -5.6152 3.3804 2.1930

JOB |

Energies

Energy Value Units
SCF Done: -1276.82037844 Eh
Zero-point correction 0.329833 Eh
Thermal correction to Energy 0.354274 Eh
Thermal correction to Enthalpy 0.355218 Eh
Thermal correction to Gibbs Free Energy 0.272655 Eh
Sum of electronic and zero-point Energies -1276.490545 Eh
Sum of electronic and thermal Energies -1276.466104 Eh
Sum of electronic and thermal Enthalpies -1276.465160 Eh
Sum of electronic and thermal Free Energies -1276.547724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1005 2.4060 1.6183 2.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8602 -164.4046 -159.5902 0.8520 -4.2671 2.9040

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