GENERAL INFO

Title: 000166560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103581
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: -940.557101026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8523 0.9245 -1.1410 1.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9008 -123.3356 -133.6089 -2.5294 2.4153 -1.1745

JOB |

Energies

Energy Value Units
SCF Done: -940.557140231 Eh
Zero-point correction 0.354947 Eh
Thermal correction to Energy 0.374071 Eh
Thermal correction to Enthalpy 0.375015 Eh
Thermal correction to Gibbs Free Energy 0.308984 Eh
Sum of electronic and zero-point Energies -940.202194 Eh
Sum of electronic and thermal Energies -940.183069 Eh
Sum of electronic and thermal Enthalpies -940.182125 Eh
Sum of electronic and thermal Free Energies -940.248156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8396 0.9848 -1.0996 1.6982

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7376 -123.3184 -133.6817 -2.3893 2.4657 -0.7955

Report data Creative Commons License
This HTML file Creative Commons License