GENERAL INFO

Title: 000162465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -865.412454750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4996 0.6604 -0.0370 7.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8111 -115.6255 -128.8680 9.3961 -6.4873 -1.7772

JOB |

Energies

Energy Value Units
SCF Done: -865.412436772 Eh
Zero-point correction 0.347637 Eh
Thermal correction to Energy 0.368340 Eh
Thermal correction to Enthalpy 0.369284 Eh
Thermal correction to Gibbs Free Energy 0.295510 Eh
Sum of electronic and zero-point Energies -865.064800 Eh
Sum of electronic and thermal Energies -865.044097 Eh
Sum of electronic and thermal Enthalpies -865.043153 Eh
Sum of electronic and thermal Free Energies -865.116927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5103 -0.5194 0.0986 7.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4850 -116.2424 -128.4583 -11.6809 1.5716 2.1158

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