GENERAL INFO

Title: 000245007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148778
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: -554.314798562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7489 2.8408 -1.1646 3.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6294 -70.4235 -70.1637 -5.3537 -2.6545 -2.8197

JOB |

Energies

Energy Value Units
SCF Done: -554.314787431 Eh
Zero-point correction 0.197678 Eh
Thermal correction to Energy 0.210708 Eh
Thermal correction to Enthalpy 0.211652 Eh
Thermal correction to Gibbs Free Energy 0.156122 Eh
Sum of electronic and zero-point Energies -554.117110 Eh
Sum of electronic and thermal Energies -554.104080 Eh
Sum of electronic and thermal Enthalpies -554.103136 Eh
Sum of electronic and thermal Free Energies -554.158665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8366 -3.0003 -0.3290 3.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5823 -68.8757 -71.6212 -3.8900 3.8374 2.8432

Report data Creative Commons License
This HTML file Creative Commons License