GENERAL INFO

Title: 000080703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -918.359762234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1224 -4.9161 -1.4104 5.1158

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6238 -125.4074 -122.6840 12.4967 9.1644 -2.0637

JOB |

Energies

Energy Value Units
SCF Done: -918.359730324 Eh
Zero-point correction 0.322352 Eh
Thermal correction to Energy 0.341511 Eh
Thermal correction to Enthalpy 0.342455 Eh
Thermal correction to Gibbs Free Energy 0.274491 Eh
Sum of electronic and zero-point Energies -918.037378 Eh
Sum of electronic and thermal Energies -918.018219 Eh
Sum of electronic and thermal Enthalpies -918.017275 Eh
Sum of electronic and thermal Free Energies -918.085239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0550 -4.9592 1.2564 5.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0444 -123.8520 -124.2661 -13.0739 7.0038 3.0856

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