GENERAL INFO

Title: 000229258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O8
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: -1446.85301739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 0.0006 -2.0102 2.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7406 -152.2160 -172.0062 35.1512 -0.0022 -0.0311

JOB |

Energies

Energy Value Units
SCF Done: -1446.85299170 Eh
Zero-point correction 0.392710 Eh
Thermal correction to Energy 0.422875 Eh
Thermal correction to Enthalpy 0.423819 Eh
Thermal correction to Gibbs Free Energy 0.329162 Eh
Sum of electronic and zero-point Energies -1446.460282 Eh
Sum of electronic and thermal Energies -1446.430117 Eh
Sum of electronic and thermal Enthalpies -1446.429173 Eh
Sum of electronic and thermal Free Energies -1446.523830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 0.0012 2.0093 2.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4985 -165.4686 -170.8046 -35.0111 0.0067 -0.0072

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