GENERAL INFO

Title: 000160782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101903
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: -743.398637539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1158 2.5157 0.7944 2.6407

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8271 -107.0571 -96.3996 -4.1187 -3.6015 -4.5703

JOB |

Energies

Energy Value Units
SCF Done: -743.398666037 Eh
Zero-point correction 0.206661 Eh
Thermal correction to Energy 0.220694 Eh
Thermal correction to Enthalpy 0.221639 Eh
Thermal correction to Gibbs Free Energy 0.163917 Eh
Sum of electronic and zero-point Energies -743.192005 Eh
Sum of electronic and thermal Energies -743.177972 Eh
Sum of electronic and thermal Enthalpies -743.177027 Eh
Sum of electronic and thermal Free Energies -743.234749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4632 -2.5991 0.0516 2.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0651 -109.8878 -94.8896 -0.9859 -0.0403 -0.0936

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