GENERAL INFO

Title: 000003655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -687.628672034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2075 3.5457 0.9218 4.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5233 -85.2634 -99.4036 0.5388 2.9787 0.2255

JOB |

Energies

Energy Value Units
SCF Done: -687.628672392 Eh
Zero-point correction 0.245145 Eh
Thermal correction to Energy 0.258117 Eh
Thermal correction to Enthalpy 0.259061 Eh
Thermal correction to Gibbs Free Energy 0.206540 Eh
Sum of electronic and zero-point Energies -687.383527 Eh
Sum of electronic and thermal Energies -687.370555 Eh
Sum of electronic and thermal Enthalpies -687.369611 Eh
Sum of electronic and thermal Free Energies -687.422133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2699 3.4885 0.9862 4.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1263 -85.7351 -99.4322 -0.3504 2.7486 0.3535

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