GENERAL INFO

Title: 000241250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO
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: -825.011829807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5549 -3.0678 0.3216 3.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0813 -90.5678 -119.6445 0.0056 0.2219 -2.3382

JOB |

Energies

Energy Value Units
SCF Done: -825.011830129 Eh
Zero-point correction 0.299749 Eh
Thermal correction to Energy 0.317160 Eh
Thermal correction to Enthalpy 0.318104 Eh
Thermal correction to Gibbs Free Energy 0.254101 Eh
Sum of electronic and zero-point Energies -824.712081 Eh
Sum of electronic and thermal Energies -824.694670 Eh
Sum of electronic and thermal Enthalpies -824.693726 Eh
Sum of electronic and thermal Free Energies -824.757729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6229 -2.2053 -0.4415 3.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6260 -94.7824 -119.0887 -7.8579 -1.0148 4.3135

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