GENERAL INFO

Title: 000006068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 1 O 2
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: -708.693147338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6503 1.8899 0.5444 2.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3067 -101.4095 -90.0075 6.4187 -5.9453 7.2504

JOB |

Energies

Energy Value Units
SCF Done: -708.693136554 Eh
Zero-point correction 0.252336 Eh
Thermal correction to Energy 0.267123 Eh
Thermal correction to Enthalpy 0.268067 Eh
Thermal correction to Gibbs Free Energy 0.210418 Eh
Sum of electronic and zero-point Energies -708.440801 Eh
Sum of electronic and thermal Energies -708.426014 Eh
Sum of electronic and thermal Enthalpies -708.425070 Eh
Sum of electronic and thermal Free Energies -708.482718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5949 1.9783 0.3645 2.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6559 -99.9921 -91.1217 6.0816 -6.6100 7.7542

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