GENERAL INFO

Title: 000292424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181147
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: -1087.78720024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4560 -4.4001 -2.4276 5.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9194 -120.9344 -123.8441 9.5610 2.1048 -5.5996

JOB |

Energies

Energy Value Units
SCF Done: -1087.78717285 Eh
Zero-point correction 0.323613 Eh
Thermal correction to Energy 0.346584 Eh
Thermal correction to Enthalpy 0.347528 Eh
Thermal correction to Gibbs Free Energy 0.264165 Eh
Sum of electronic and zero-point Energies -1087.463560 Eh
Sum of electronic and thermal Energies -1087.440589 Eh
Sum of electronic and thermal Enthalpies -1087.439645 Eh
Sum of electronic and thermal Free Energies -1087.523008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8666 -1.4142 4.7659 5.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3428 -119.1117 -132.4346 -6.0163 6.2496 1.5971

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