GENERAL INFO

Title: 000281062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO
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: -826.138231396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3500 0.3301 0.1635 1.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1089 -123.5923 -116.4624 -2.0032 1.3658 -0.7633

JOB |

Energies

Energy Value Units
SCF Done: -826.138111550 Eh
Zero-point correction 0.323298 Eh
Thermal correction to Energy 0.340339 Eh
Thermal correction to Enthalpy 0.341283 Eh
Thermal correction to Gibbs Free Energy 0.277515 Eh
Sum of electronic and zero-point Energies -825.814814 Eh
Sum of electronic and thermal Energies -825.797773 Eh
Sum of electronic and thermal Enthalpies -825.796829 Eh
Sum of electronic and thermal Free Energies -825.860597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3041 -0.4969 0.1020 1.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6719 -123.6322 -116.6938 0.3699 -0.7500 0.9683

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