GENERAL INFO

Title: 000019804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -673.973933613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6291 -0.6085 2.9703 4.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6472 -92.2950 -99.8859 0.1146 8.1816 -0.7413

JOB |

Energies

Energy Value Units
SCF Done: -673.973950118 Eh
Zero-point correction 0.299181 Eh
Thermal correction to Energy 0.314971 Eh
Thermal correction to Enthalpy 0.315915 Eh
Thermal correction to Gibbs Free Energy 0.255388 Eh
Sum of electronic and zero-point Energies -673.674769 Eh
Sum of electronic and thermal Energies -673.658979 Eh
Sum of electronic and thermal Enthalpies -673.658035 Eh
Sum of electronic and thermal Free Energies -673.718562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7094 -0.2808 -2.9469 4.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7854 -92.6075 -100.2410 -1.3066 7.0490 1.2232

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