GENERAL INFO

Title: 000032150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19728
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: -708.628723625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3053 1.3536 -0.2233 1.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2805 -85.8285 -98.4039 8.5444 -2.7749 2.0584

JOB |

Energies

Energy Value Units
SCF Done: -708.628731811 Eh
Zero-point correction 0.250745 Eh
Thermal correction to Energy 0.266751 Eh
Thermal correction to Enthalpy 0.267695 Eh
Thermal correction to Gibbs Free Energy 0.207831 Eh
Sum of electronic and zero-point Energies -708.377987 Eh
Sum of electronic and thermal Energies -708.361981 Eh
Sum of electronic and thermal Enthalpies -708.361037 Eh
Sum of electronic and thermal Free Energies -708.420900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3801 -1.2903 -0.1283 1.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2691 -87.1235 -98.1693 7.8773 1.7735 -3.0554

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