GENERAL INFO

Title: 000029407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22432
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: -743.350645199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0427 1.3821 -0.6309 1.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1310 -101.8307 -93.6896 3.9762 -4.0381 -6.8239

JOB |

Energies

Energy Value Units
SCF Done: -743.350649952 Eh
Zero-point correction 0.204622 Eh
Thermal correction to Energy 0.218859 Eh
Thermal correction to Enthalpy 0.219803 Eh
Thermal correction to Gibbs Free Energy 0.162568 Eh
Sum of electronic and zero-point Energies -743.146028 Eh
Sum of electronic and thermal Energies -743.131791 Eh
Sum of electronic and thermal Enthalpies -743.130847 Eh
Sum of electronic and thermal Free Energies -743.188082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0619 1.3920 0.6071 1.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9175 -101.5490 -94.2277 -4.1863 -2.7472 6.7290

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