GENERAL INFO

Title: 000078914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -706.517360305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9368 -4.5742 -1.2351 5.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0845 -90.9698 -81.7924 -3.8900 -0.6719 -3.2477

JOB |

Energies

Energy Value Units
SCF Done: -706.517341156 Eh
Zero-point correction 0.221446 Eh
Thermal correction to Energy 0.236636 Eh
Thermal correction to Enthalpy 0.237580 Eh
Thermal correction to Gibbs Free Energy 0.174350 Eh
Sum of electronic and zero-point Energies -706.295895 Eh
Sum of electronic and thermal Energies -706.280705 Eh
Sum of electronic and thermal Enthalpies -706.279761 Eh
Sum of electronic and thermal Free Energies -706.342991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5258 -4.9695 0.0175 5.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6179 -91.7170 -80.8080 3.6938 -0.7676 -0.3852

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