GENERAL INFO

Title: 000039056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -940.602146188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3151 2.0008 0.8418 2.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1097 -125.0181 -124.3836 4.8183 8.9541 -1.3146

JOB |

Energies

Energy Value Units
SCF Done: -940.602131688 Eh
Zero-point correction 0.354581 Eh
Thermal correction to Energy 0.374969 Eh
Thermal correction to Enthalpy 0.375913 Eh
Thermal correction to Gibbs Free Energy 0.303314 Eh
Sum of electronic and zero-point Energies -940.247551 Eh
Sum of electronic and thermal Energies -940.227163 Eh
Sum of electronic and thermal Enthalpies -940.226219 Eh
Sum of electronic and thermal Free Energies -940.298818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7398 -1.8250 -0.9649 2.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2275 -122.7217 -125.4508 -4.6231 -8.8951 0.7223

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