GENERAL INFO

Title: 000228076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142644
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: -555.391497500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0370 -2.9612 0.1730 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8957 -69.2203 -68.3345 11.9445 -3.2852 2.5756

JOB |

Energies

Energy Value Units
SCF Done: -555.391481338 Eh
Zero-point correction 0.217947 Eh
Thermal correction to Energy 0.231663 Eh
Thermal correction to Enthalpy 0.232607 Eh
Thermal correction to Gibbs Free Energy 0.176960 Eh
Sum of electronic and zero-point Energies -555.173534 Eh
Sum of electronic and thermal Energies -555.159819 Eh
Sum of electronic and thermal Enthalpies -555.158875 Eh
Sum of electronic and thermal Free Energies -555.214522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0271 2.9507 0.3044 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3460 -69.6227 -68.6001 12.1107 3.8306 -2.7052

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