GENERAL INFO

Title: 000248955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO2
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: -982.170858439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3568 -0.6758 0.2991 2.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3916 -120.0260 -141.0424 8.7031 -3.2001 -4.6477

JOB |

Energies

Energy Value Units
SCF Done: -982.170747874 Eh
Zero-point correction 0.422886 Eh
Thermal correction to Energy 0.446418 Eh
Thermal correction to Enthalpy 0.447362 Eh
Thermal correction to Gibbs Free Energy 0.366946 Eh
Sum of electronic and zero-point Energies -981.747862 Eh
Sum of electronic and thermal Energies -981.724330 Eh
Sum of electronic and thermal Enthalpies -981.723386 Eh
Sum of electronic and thermal Free Energies -981.803802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3603 0.6821 -0.2536 2.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8411 -119.2833 -141.8508 -9.1884 2.3003 -1.1414

Report data Creative Commons License
This HTML file Creative Commons License