GENERAL INFO

Title: 000189687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -819.497512033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0539 1.8797 0.0013 6.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6992 -87.7011 -108.8920 -15.7422 0.0163 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -819.497504285 Eh
Zero-point correction 0.218236 Eh
Thermal correction to Energy 0.232628 Eh
Thermal correction to Enthalpy 0.233572 Eh
Thermal correction to Gibbs Free Energy 0.177331 Eh
Sum of electronic and zero-point Energies -819.279268 Eh
Sum of electronic and thermal Energies -819.264877 Eh
Sum of electronic and thermal Enthalpies -819.263932 Eh
Sum of electronic and thermal Free Energies -819.320173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0786 -1.7984 -0.0005 6.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5600 -88.2573 -108.8919 -15.9196 0.0034 -0.0006

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