GENERAL INFO

Title: 000207809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -743.378641450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3563 1.4223 -1.7974 3.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3188 -86.7500 -98.9447 9.1465 -3.9454 -1.4758

JOB |

Energies

Energy Value Units
SCF Done: -743.378641822 Eh
Zero-point correction 0.205781 Eh
Thermal correction to Energy 0.219739 Eh
Thermal correction to Enthalpy 0.220683 Eh
Thermal correction to Gibbs Free Energy 0.164045 Eh
Sum of electronic and zero-point Energies -743.172861 Eh
Sum of electronic and thermal Energies -743.158903 Eh
Sum of electronic and thermal Enthalpies -743.157959 Eh
Sum of electronic and thermal Free Energies -743.214596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2758 -1.3590 -1.9442 3.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8281 -87.3565 -99.0847 8.4978 3.4525 1.7506

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