GENERAL INFO

Title: 000053608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -766.084653594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0393 2.7121 -1.2968 8.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7093 -106.2729 -106.4387 3.5364 -9.8803 1.8523

JOB |

Energies

Energy Value Units
SCF Done: -766.084576165 Eh
Zero-point correction 0.295751 Eh
Thermal correction to Energy 0.313291 Eh
Thermal correction to Enthalpy 0.314236 Eh
Thermal correction to Gibbs Free Energy 0.247116 Eh
Sum of electronic and zero-point Energies -765.788825 Eh
Sum of electronic and thermal Energies -765.771285 Eh
Sum of electronic and thermal Enthalpies -765.770341 Eh
Sum of electronic and thermal Free Energies -765.837461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0353 -2.3919 1.8399 8.5833

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0269 -105.6618 -107.2752 -1.9972 10.8477 1.7623

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