GENERAL INFO

Title: 000200073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 O 2
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: -803.172306959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7647 3.1025 1.2301 5.0311

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7193 -107.3783 -104.6851 -7.4780 3.2177 -3.2227

JOB |

Energies

Energy Value Units
SCF Done: -803.172322194 Eh
Zero-point correction 0.298716 Eh
Thermal correction to Energy 0.314773 Eh
Thermal correction to Enthalpy 0.315717 Eh
Thermal correction to Gibbs Free Energy 0.254537 Eh
Sum of electronic and zero-point Energies -802.873606 Eh
Sum of electronic and thermal Energies -802.857549 Eh
Sum of electronic and thermal Enthalpies -802.856605 Eh
Sum of electronic and thermal Free Energies -802.917785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7607 3.1791 1.0300 5.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9330 -108.2337 -104.0650 -7.4621 3.9184 -3.0910

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