GENERAL INFO

Title: 000068497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43452
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: -670.399931043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5109 -3.5781 -0.3834 3.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2248 -88.8283 -99.3768 2.4681 1.6212 -1.4921

JOB |

Energies

Energy Value Units
SCF Done: -670.399928388 Eh
Zero-point correction 0.231682 Eh
Thermal correction to Energy 0.244823 Eh
Thermal correction to Enthalpy 0.245767 Eh
Thermal correction to Gibbs Free Energy 0.190575 Eh
Sum of electronic and zero-point Energies -670.168247 Eh
Sum of electronic and thermal Energies -670.155105 Eh
Sum of electronic and thermal Enthalpies -670.154161 Eh
Sum of electronic and thermal Free Energies -670.209353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 3.5644 -0.4578 3.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1049 -88.7671 -99.4505 2.5094 -1.6412 1.3254

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