GENERAL INFO

Title: 000162074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -749.441351319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6637 3.5147 -0.6998 3.9510

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4559 -73.3575 -95.0681 7.3496 -5.7836 -3.0527

JOB |

Energies

Energy Value Units
SCF Done: -749.441343067 Eh
Zero-point correction 0.315252 Eh
Thermal correction to Energy 0.332665 Eh
Thermal correction to Enthalpy 0.333609 Eh
Thermal correction to Gibbs Free Energy 0.268991 Eh
Sum of electronic and zero-point Energies -749.126091 Eh
Sum of electronic and thermal Energies -749.108678 Eh
Sum of electronic and thermal Enthalpies -749.107734 Eh
Sum of electronic and thermal Free Energies -749.172352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8247 3.1737 0.3617 3.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5703 -73.2040 -95.5393 -8.1888 -4.5986 1.7585

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