GENERAL INFO

Title: 000005050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 1 O 5
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: -1204.10652187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4888 -10.7265 -0.0835 10.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3149 -175.7731 -152.8098 20.5143 0.2328 -0.2456

JOB |

Energies

Energy Value Units
SCF Done: -1204.10652165 Eh
Zero-point correction 0.369480 Eh
Thermal correction to Energy 0.394952 Eh
Thermal correction to Enthalpy 0.395896 Eh
Thermal correction to Gibbs Free Energy 0.311488 Eh
Sum of electronic and zero-point Energies -1203.737042 Eh
Sum of electronic and thermal Energies -1203.711570 Eh
Sum of electronic and thermal Enthalpies -1203.710626 Eh
Sum of electronic and thermal Free Energies -1203.795033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8322 10.6735 -0.0024 10.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1883 -175.5705 -152.8073 23.5756 -0.0535 0.0243

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