GENERAL INFO

Title: 000162746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 1
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: -670.336422151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7680 0.2074 2.0197 5.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0579 -88.0300 -90.6233 3.7158 7.1272 -1.7424

JOB |

Energies

Energy Value Units
SCF Done: -670.336406440 Eh
Zero-point correction 0.230718 Eh
Thermal correction to Energy 0.244592 Eh
Thermal correction to Enthalpy 0.245536 Eh
Thermal correction to Gibbs Free Energy 0.187444 Eh
Sum of electronic and zero-point Energies -670.105688 Eh
Sum of electronic and thermal Energies -670.091815 Eh
Sum of electronic and thermal Enthalpies -670.090870 Eh
Sum of electronic and thermal Free Energies -670.148962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8038 -0.9362 -1.7035 5.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0165 -89.4535 -88.7901 -5.7025 -4.8022 -1.8608

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