GENERAL INFO

Title: 000043724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -804.181545959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7490 -3.1992 -0.3846 3.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9534 -116.4296 -107.6085 10.5789 -0.1330 -1.5043

JOB |

Energies

Energy Value Units
SCF Done: -804.181729967 Eh
Zero-point correction 0.304067 Eh
Thermal correction to Energy 0.322127 Eh
Thermal correction to Enthalpy 0.323071 Eh
Thermal correction to Gibbs Free Energy 0.257407 Eh
Sum of electronic and zero-point Energies -803.877663 Eh
Sum of electronic and thermal Energies -803.859603 Eh
Sum of electronic and thermal Enthalpies -803.858659 Eh
Sum of electronic and thermal Free Energies -803.924323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7254 -3.2282 0.0192 3.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7333 -116.2421 -107.4601 -10.2389 -0.0193 0.1015

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