GENERAL INFO

Title: 000130253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -671.532904646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8305 -1.2626 1.9682 2.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6011 -97.0173 -94.0560 4.9593 0.5416 7.0325

JOB |

Energies

Energy Value Units
SCF Done: -671.532873801 Eh
Zero-point correction 0.253062 Eh
Thermal correction to Energy 0.267360 Eh
Thermal correction to Enthalpy 0.268304 Eh
Thermal correction to Gibbs Free Energy 0.209888 Eh
Sum of electronic and zero-point Energies -671.279812 Eh
Sum of electronic and thermal Energies -671.265514 Eh
Sum of electronic and thermal Enthalpies -671.264570 Eh
Sum of electronic and thermal Free Energies -671.322986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7602 1.0114 2.1349 2.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3715 -95.4662 -95.2677 4.6228 -0.8594 -7.3922

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