GENERAL INFO

Title: 000296069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO
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: -750.040684060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4207 0.9788 -0.7486 1.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7406 -98.8066 -106.1818 5.2102 11.5488 2.6278

JOB |

Energies

Energy Value Units
SCF Done: -750.040669747 Eh
Zero-point correction 0.309310 Eh
Thermal correction to Energy 0.326631 Eh
Thermal correction to Enthalpy 0.327575 Eh
Thermal correction to Gibbs Free Energy 0.262142 Eh
Sum of electronic and zero-point Energies -749.731360 Eh
Sum of electronic and thermal Energies -749.714039 Eh
Sum of electronic and thermal Enthalpies -749.713095 Eh
Sum of electronic and thermal Free Energies -749.778527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4071 1.0420 -0.6660 1.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5294 -99.7322 -107.6025 4.6387 11.0801 1.9747

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