GENERAL INFO

Title: 000279044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO2
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: -978.633320436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1697 1.2358 0.0042 2.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5178 -113.9311 -141.4691 -12.3915 -0.0162 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -978.633319886 Eh
Zero-point correction 0.357629 Eh
Thermal correction to Energy 0.378368 Eh
Thermal correction to Enthalpy 0.379312 Eh
Thermal correction to Gibbs Free Energy 0.309687 Eh
Sum of electronic and zero-point Energies -978.275691 Eh
Sum of electronic and thermal Energies -978.254952 Eh
Sum of electronic and thermal Enthalpies -978.254008 Eh
Sum of electronic and thermal Free Energies -978.323633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1923 -1.1957 0.0043 2.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3311 -114.3333 -141.4689 -12.6108 0.0158 0.0087

Report data Creative Commons License
This HTML file Creative Commons License