GENERAL INFO

Title: 000188038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -939.403033352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2014 -5.9266 -1.4755 6.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1472 -135.6658 -128.3394 -18.0819 -7.8357 -2.4805

JOB |

Energies

Energy Value Units
SCF Done: -939.403073190 Eh
Zero-point correction 0.332186 Eh
Thermal correction to Energy 0.351934 Eh
Thermal correction to Enthalpy 0.352878 Eh
Thermal correction to Gibbs Free Energy 0.279779 Eh
Sum of electronic and zero-point Energies -939.070887 Eh
Sum of electronic and thermal Energies -939.051139 Eh
Sum of electronic and thermal Enthalpies -939.050195 Eh
Sum of electronic and thermal Free Energies -939.123294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2683 -5.6729 -2.1946 6.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3432 -135.0696 -129.1626 -17.1892 -10.0935 -3.4220

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