GENERAL INFO

Title: 000038345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 2
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: -940.574626086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2825 0.4254 1.7831 1.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0798 -122.3943 -126.2822 -5.0896 0.4554 -1.3653

JOB |

Energies

Energy Value Units
SCF Done: -940.574759680 Eh
Zero-point correction 0.354823 Eh
Thermal correction to Energy 0.374592 Eh
Thermal correction to Enthalpy 0.375536 Eh
Thermal correction to Gibbs Free Energy 0.304880 Eh
Sum of electronic and zero-point Energies -940.219936 Eh
Sum of electronic and thermal Energies -940.200168 Eh
Sum of electronic and thermal Enthalpies -940.199224 Eh
Sum of electronic and thermal Free Energies -940.269879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2528 0.3300 1.8079 1.8551

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4004 -123.9166 -126.5035 -3.6923 -0.0717 -0.8226

Report data Creative Commons License
This HTML file Creative Commons License