GENERAL INFO

Title: 000244183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O
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: -687.654976165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2686 -1.0108 0.0013 6.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3998 -72.5826 -98.2817 13.1257 0.1785 0.6048

JOB |

Energies

Energy Value Units
SCF Done: -687.654990068 Eh
Zero-point correction 0.245749 Eh
Thermal correction to Energy 0.258283 Eh
Thermal correction to Enthalpy 0.259227 Eh
Thermal correction to Gibbs Free Energy 0.207300 Eh
Sum of electronic and zero-point Energies -687.409242 Eh
Sum of electronic and thermal Energies -687.396707 Eh
Sum of electronic and thermal Enthalpies -687.395763 Eh
Sum of electronic and thermal Free Energies -687.447690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2569 -1.0811 0.0019 6.3497

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7321 -73.0130 -98.2870 -13.9530 0.1393 -0.4723

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