GENERAL INFO

Title: 000221423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
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: -941.767195840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7585 -0.1194 4.5893 4.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8428 -123.9685 -132.3942 1.8908 -4.5219 -11.1346

JOB |

Energies

Energy Value Units
SCF Done: -941.767200624 Eh
Zero-point correction 0.374512 Eh
Thermal correction to Energy 0.396522 Eh
Thermal correction to Enthalpy 0.397466 Eh
Thermal correction to Gibbs Free Energy 0.320728 Eh
Sum of electronic and zero-point Energies -941.392689 Eh
Sum of electronic and thermal Energies -941.370679 Eh
Sum of electronic and thermal Enthalpies -941.369735 Eh
Sum of electronic and thermal Free Energies -941.446473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8972 -0.5779 -4.4986 4.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1685 -121.3503 -136.4761 -1.8764 -4.8528 9.0732

Report data Creative Commons License
This HTML file Creative Commons License