GENERAL INFO

Title: 000156175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94640
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: -670.397310369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4409 -3.2394 -1.3637 3.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0947 -88.1508 -98.2632 -3.9910 -5.3241 0.3348

JOB |

Energies

Energy Value Units
SCF Done: -670.397240046 Eh
Zero-point correction 0.232681 Eh
Thermal correction to Energy 0.246044 Eh
Thermal correction to Enthalpy 0.246988 Eh
Thermal correction to Gibbs Free Energy 0.193334 Eh
Sum of electronic and zero-point Energies -670.164559 Eh
Sum of electronic and thermal Energies -670.151196 Eh
Sum of electronic and thermal Enthalpies -670.150252 Eh
Sum of electronic and thermal Free Energies -670.203906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6404 3.1984 1.2277 3.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6231 -88.2305 -97.8496 4.5558 5.5411 0.5083

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