GENERAL INFO

Title: 000030810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20595
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: -803.176629128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9276 -1.1972 -1.6187 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5371 -108.2158 -106.5015 -0.0140 -2.2495 0.5073

JOB |

Energies

Energy Value Units
SCF Done: -803.176589289 Eh
Zero-point correction 0.298877 Eh
Thermal correction to Energy 0.315038 Eh
Thermal correction to Enthalpy 0.315982 Eh
Thermal correction to Gibbs Free Energy 0.254317 Eh
Sum of electronic and zero-point Energies -802.877712 Eh
Sum of electronic and thermal Energies -802.861551 Eh
Sum of electronic and thermal Enthalpies -802.860607 Eh
Sum of electronic and thermal Free Energies -802.922272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0273 -1.6920 0.9988 2.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9911 -107.7975 -107.2134 0.9515 -1.8386 -0.9304

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