GENERAL INFO

Title: 000234730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO6
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: -1278.06575557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2735 1.4162 5.6302 7.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9585 -160.9054 -145.3918 -3.7963 9.9490 2.3341

JOB |

Energies

Energy Value Units
SCF Done: -1278.06573271 Eh
Zero-point correction 0.350560 Eh
Thermal correction to Energy 0.376572 Eh
Thermal correction to Enthalpy 0.377517 Eh
Thermal correction to Gibbs Free Energy 0.289902 Eh
Sum of electronic and zero-point Energies -1277.715172 Eh
Sum of electronic and thermal Energies -1277.689160 Eh
Sum of electronic and thermal Enthalpies -1277.688216 Eh
Sum of electronic and thermal Free Energies -1277.775831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1986 -5.8193 -0.6898 7.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9089 -146.2003 -160.5285 -6.8447 -6.8409 3.3925

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