GENERAL INFO

Title: 000107544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -993.502159944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9126 -2.1362 0.2327 2.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4993 -135.2237 -128.5894 -2.8010 -5.2409 5.3659

JOB |

Energies

Energy Value Units
SCF Done: -993.502126729 Eh
Zero-point correction 0.326716 Eh
Thermal correction to Energy 0.346928 Eh
Thermal correction to Enthalpy 0.347872 Eh
Thermal correction to Gibbs Free Energy 0.274474 Eh
Sum of electronic and zero-point Energies -993.175411 Eh
Sum of electronic and thermal Energies -993.155199 Eh
Sum of electronic and thermal Enthalpies -993.154255 Eh
Sum of electronic and thermal Free Energies -993.227653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0730 2.0657 -0.1742 2.3343

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5927 -135.9325 -128.4914 2.7968 5.8924 4.5827

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