GENERAL INFO

Title: 000227701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO
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: -673.996983584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9486 0.9545 0.2891 4.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7727 -87.9710 -98.0514 -7.7607 -1.1706 -1.6247

JOB |

Energies

Energy Value Units
SCF Done: -673.996977664 Eh
Zero-point correction 0.296996 Eh
Thermal correction to Energy 0.313298 Eh
Thermal correction to Enthalpy 0.314242 Eh
Thermal correction to Gibbs Free Energy 0.255031 Eh
Sum of electronic and zero-point Energies -673.699981 Eh
Sum of electronic and thermal Energies -673.683680 Eh
Sum of electronic and thermal Enthalpies -673.682736 Eh
Sum of electronic and thermal Free Energies -673.741947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9338 1.0083 0.3086 4.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5836 -88.2005 -98.0970 -8.0986 -1.2642 -1.5243

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