GENERAL INFO

Title: 000071100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46534
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: -670.399535948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0118 -4.0842 -0.3315 4.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6614 -89.1417 -99.1176 0.6563 1.1963 -1.9935

JOB |

Energies

Energy Value Units
SCF Done: -670.399541173 Eh
Zero-point correction 0.232242 Eh
Thermal correction to Energy 0.245905 Eh
Thermal correction to Enthalpy 0.246849 Eh
Thermal correction to Gibbs Free Energy 0.190730 Eh
Sum of electronic and zero-point Energies -670.167299 Eh
Sum of electronic and thermal Energies -670.153636 Eh
Sum of electronic and thermal Enthalpies -670.152692 Eh
Sum of electronic and thermal Free Energies -670.208811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0465 4.0698 0.3951 4.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5964 -89.3501 -99.1979 -0.5896 -1.1234 -1.9124

Report data Creative Commons License
This HTML file Creative Commons License