GENERAL INFO

Title: 000042605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -632.227724284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1028 0.0727 0.9038 0.9126

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1284 -86.6343 -80.9480 -0.2454 -0.1339 -0.8595

JOB |

Energies

Energy Value Units
SCF Done: -632.227726613 Eh
Zero-point correction 0.222831 Eh
Thermal correction to Energy 0.236750 Eh
Thermal correction to Enthalpy 0.237694 Eh
Thermal correction to Gibbs Free Energy 0.180746 Eh
Sum of electronic and zero-point Energies -632.004896 Eh
Sum of electronic and thermal Energies -631.990977 Eh
Sum of electronic and thermal Enthalpies -631.990033 Eh
Sum of electronic and thermal Free Energies -632.046980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1179 0.0594 -0.9028 0.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1200 -86.6366 -81.0382 0.2652 -0.1630 0.9840

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