GENERAL INFO

Title: 000086166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 3
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: -975.264858021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7917 0.1321 -2.6565 2.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7780 -132.7846 -123.1945 -24.9431 -6.4523 2.1024

JOB |

Energies

Energy Value Units
SCF Done: -975.264819678 Eh
Zero-point correction 0.306495 Eh
Thermal correction to Energy 0.326190 Eh
Thermal correction to Enthalpy 0.327134 Eh
Thermal correction to Gibbs Free Energy 0.253305 Eh
Sum of electronic and zero-point Energies -974.958324 Eh
Sum of electronic and thermal Energies -974.938630 Eh
Sum of electronic and thermal Enthalpies -974.937686 Eh
Sum of electronic and thermal Free Energies -975.011515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8386 -1.3285 -2.2877 2.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8320 -132.8285 -122.6706 -19.5722 16.3331 2.5787

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