GENERAL INFO

Title: 000095276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61133
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: -687.595397264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8127 3.0089 2.4212 4.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6585 -98.1432 -94.3192 5.8200 13.3186 -6.9812

JOB |

Energies

Energy Value Units
SCF Done: -687.595337217 Eh
Zero-point correction 0.243078 Eh
Thermal correction to Energy 0.257418 Eh
Thermal correction to Enthalpy 0.258362 Eh
Thermal correction to Gibbs Free Energy 0.199367 Eh
Sum of electronic and zero-point Energies -687.352259 Eh
Sum of electronic and thermal Energies -687.337919 Eh
Sum of electronic and thermal Enthalpies -687.336975 Eh
Sum of electronic and thermal Free Energies -687.395970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0766 3.6522 0.7440 4.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9938 -101.4600 -89.2420 12.5446 9.1296 -1.5497

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