GENERAL INFO

Title: 000079957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50960
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: -804.175329202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7993 2.5520 2.0897 3.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0639 -109.8638 -113.5544 -2.7113 -0.9511 -4.5618

JOB |

Energies

Energy Value Units
SCF Done: -804.175333992 Eh
Zero-point correction 0.302934 Eh
Thermal correction to Energy 0.321306 Eh
Thermal correction to Enthalpy 0.322251 Eh
Thermal correction to Gibbs Free Energy 0.255735 Eh
Sum of electronic and zero-point Energies -803.872400 Eh
Sum of electronic and thermal Energies -803.854028 Eh
Sum of electronic and thermal Enthalpies -803.853083 Eh
Sum of electronic and thermal Free Energies -803.919599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8849 3.0844 1.0251 3.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3829 -113.3687 -110.0580 -3.8498 -1.1275 -4.4776

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