GENERAL INFO

Title: 000296889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189424
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: -750.027417536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2663 3.1551 2.0532 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1647 -101.5252 -109.8576 -1.1587 0.4559 -2.7472

JOB |

Energies

Energy Value Units
SCF Done: -750.027419947 Eh
Zero-point correction 0.310701 Eh
Thermal correction to Energy 0.326413 Eh
Thermal correction to Enthalpy 0.327357 Eh
Thermal correction to Gibbs Free Energy 0.267834 Eh
Sum of electronic and zero-point Energies -749.716719 Eh
Sum of electronic and thermal Energies -749.701007 Eh
Sum of electronic and thermal Enthalpies -749.700063 Eh
Sum of electronic and thermal Free Energies -749.759586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2815 3.1379 2.0775 3.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1328 -101.8000 -109.9828 -1.0223 0.4023 -2.8115

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