GENERAL INFO

Title: 000030402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -858.709573731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7414 -3.3703 0.1413 3.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1269 -112.9892 -111.6950 -0.7903 -2.9515 -7.5049

JOB |

Energies

Energy Value Units
SCF Done: -858.709574958 Eh
Zero-point correction 0.246589 Eh
Thermal correction to Energy 0.262299 Eh
Thermal correction to Enthalpy 0.263243 Eh
Thermal correction to Gibbs Free Energy 0.202974 Eh
Sum of electronic and zero-point Energies -858.462986 Eh
Sum of electronic and thermal Energies -858.447276 Eh
Sum of electronic and thermal Enthalpies -858.446332 Eh
Sum of electronic and thermal Free Energies -858.506601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7107 3.3844 -0.1743 3.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4655 -113.2327 -111.5191 0.8921 3.1875 -7.3558

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