GENERAL INFO

Title: 000138049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 3
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: -667.168742980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0221 1.9480 -0.0044 4.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0060 -82.9367 -81.6678 -10.8565 0.0306 0.0117

JOB |

Energies

Energy Value Units
SCF Done: -667.168738860 Eh
Zero-point correction 0.192096 Eh
Thermal correction to Energy 0.205609 Eh
Thermal correction to Enthalpy 0.206553 Eh
Thermal correction to Gibbs Free Energy 0.149771 Eh
Sum of electronic and zero-point Energies -666.976642 Eh
Sum of electronic and thermal Energies -666.963130 Eh
Sum of electronic and thermal Enthalpies -666.962186 Eh
Sum of electronic and thermal Free Energies -667.018968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0527 -1.8837 -0.0010 4.4691

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4974 -83.4170 -81.6679 10.8522 0.0111 0.0037

Report data Creative Commons License
This HTML file Creative Commons License