GENERAL INFO

Title: 000125025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.416793558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4119 1.7856 0.8594 5.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4315 -87.3822 -107.4915 6.2794 -6.9457 0.6529

JOB |

Energies

Energy Value Units
SCF Done: -879.416822314 Eh
Zero-point correction 0.306291 Eh
Thermal correction to Energy 0.324280 Eh
Thermal correction to Enthalpy 0.325225 Eh
Thermal correction to Gibbs Free Energy 0.258092 Eh
Sum of electronic and zero-point Energies -879.110531 Eh
Sum of electronic and thermal Energies -879.092542 Eh
Sum of electronic and thermal Enthalpies -879.091598 Eh
Sum of electronic and thermal Free Energies -879.158730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4648 -1.7093 -1.2726 5.8656

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9321 -87.8932 -107.2293 -5.8768 6.0126 2.3143

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