GENERAL INFO

Title: 000032144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 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: -672.750523837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6941 2.5264 1.9899 3.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7722 -90.5293 -101.4152 -6.1995 -1.6882 -5.4560

JOB |

Energies

Energy Value Units
SCF Done: -672.750520413 Eh
Zero-point correction 0.276239 Eh
Thermal correction to Energy 0.291010 Eh
Thermal correction to Enthalpy 0.291954 Eh
Thermal correction to Gibbs Free Energy 0.234110 Eh
Sum of electronic and zero-point Energies -672.474281 Eh
Sum of electronic and thermal Energies -672.459510 Eh
Sum of electronic and thermal Enthalpies -672.458566 Eh
Sum of electronic and thermal Free Energies -672.516410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7460 -2.4728 2.0122 3.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1828 -91.0034 -101.4402 -5.3363 1.3426 5.5085

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