GENERAL INFO

Title: 000188853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -781.333989019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0448 -3.7426 1.2093 6.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4168 -98.7294 -99.1846 -16.6900 0.9517 -2.0629

JOB |

Energies

Energy Value Units
SCF Done: -781.334001817 Eh
Zero-point correction 0.210221 Eh
Thermal correction to Energy 0.224942 Eh
Thermal correction to Enthalpy 0.225886 Eh
Thermal correction to Gibbs Free Energy 0.167960 Eh
Sum of electronic and zero-point Energies -781.123781 Eh
Sum of electronic and thermal Energies -781.109060 Eh
Sum of electronic and thermal Enthalpies -781.108116 Eh
Sum of electronic and thermal Free Energies -781.166041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0709 3.8577 -0.5651 6.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3693 -96.6090 -101.1582 -15.1458 5.5942 2.1607

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