GENERAL INFO

Title: 000270472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO6
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: -1087.67447889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4597 1.8597 4.3618 5.3417

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5115 -132.1236 -134.4188 -7.2737 -5.6272 2.6734

JOB |

Energies

Energy Value Units
SCF Done: -1087.67452127 Eh
Zero-point correction 0.321626 Eh
Thermal correction to Energy 0.343482 Eh
Thermal correction to Enthalpy 0.344426 Eh
Thermal correction to Gibbs Free Energy 0.268995 Eh
Sum of electronic and zero-point Energies -1087.352895 Eh
Sum of electronic and thermal Energies -1087.331039 Eh
Sum of electronic and thermal Enthalpies -1087.330095 Eh
Sum of electronic and thermal Free Energies -1087.405526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1229 4.3733 -2.2158 5.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7125 -129.5081 -135.7587 11.4850 -1.6410 -0.0239

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