GENERAL INFO

Title: 000288845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO
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: -941.550739430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7687 2.2907 0.3510 2.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1162 -134.0664 -136.2546 1.2416 6.5061 0.3752

JOB |

Energies

Energy Value Units
SCF Done: -941.550744403 Eh
Zero-point correction 0.363983 Eh
Thermal correction to Energy 0.383271 Eh
Thermal correction to Enthalpy 0.384215 Eh
Thermal correction to Gibbs Free Energy 0.315601 Eh
Sum of electronic and zero-point Energies -941.186761 Eh
Sum of electronic and thermal Energies -941.167473 Eh
Sum of electronic and thermal Enthalpies -941.166529 Eh
Sum of electronic and thermal Free Energies -941.235144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4050 2.5138 0.4533 2.9153

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7852 -134.0089 -136.9654 -0.7200 5.7087 -0.6560

Report data Creative Commons License
This HTML file Creative Commons License