GENERAL INFO

Title: 000278451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO3
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: -554.271896059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6946 2.2136 0.8429 2.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3813 -56.5326 -68.3797 5.7037 0.6042 -5.7309

JOB |

Energies

Energy Value Units
SCF Done: -554.271913985 Eh
Zero-point correction 0.197351 Eh
Thermal correction to Energy 0.210693 Eh
Thermal correction to Enthalpy 0.211637 Eh
Thermal correction to Gibbs Free Energy 0.156778 Eh
Sum of electronic and zero-point Energies -554.074563 Eh
Sum of electronic and thermal Energies -554.061221 Eh
Sum of electronic and thermal Enthalpies -554.060277 Eh
Sum of electronic and thermal Free Energies -554.115136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6874 1.9705 1.3233 2.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5074 -55.4348 -69.6852 5.4852 2.3790 -3.0778

Report data Creative Commons License
This HTML file Creative Commons License