GENERAL INFO

Title: 000196630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -975.661615413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8895 -5.4068 -0.4400 5.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9259 -87.9882 -128.2119 1.2032 0.1949 3.2329

JOB |

Energies

Energy Value Units
SCF Done: -975.661638453 Eh
Zero-point correction 0.321359 Eh
Thermal correction to Energy 0.341079 Eh
Thermal correction to Enthalpy 0.342023 Eh
Thermal correction to Gibbs Free Energy 0.273300 Eh
Sum of electronic and zero-point Energies -975.340280 Eh
Sum of electronic and thermal Energies -975.320559 Eh
Sum of electronic and thermal Enthalpies -975.319615 Eh
Sum of electronic and thermal Free Energies -975.388339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9817 5.9767 0.0005 6.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9360 -86.3723 -128.4707 0.5375 -0.0049 0.0029

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