GENERAL INFO

Title: 000242853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO3
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: -555.479210792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2804 -1.9287 -1.5828 3.3801

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8896 -69.7133 -67.1386 2.0301 -5.6152 0.6164

JOB |

Energies

Energy Value Units
SCF Done: -555.479225864 Eh
Zero-point correction 0.218412 Eh
Thermal correction to Energy 0.231868 Eh
Thermal correction to Enthalpy 0.232812 Eh
Thermal correction to Gibbs Free Energy 0.180006 Eh
Sum of electronic and zero-point Energies -555.260814 Eh
Sum of electronic and thermal Energies -555.247358 Eh
Sum of electronic and thermal Enthalpies -555.246414 Eh
Sum of electronic and thermal Free Energies -555.299220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1723 2.2782 1.2302 3.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6622 -69.1262 -68.1130 -1.0005 5.9823 0.8060

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