GENERAL INFO

Title: 000270461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2
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: -981.059551849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3756 -0.9423 -1.8722 2.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5689 -134.2378 -138.3922 0.1082 -2.8415 6.1746

JOB |

Energies

Energy Value Units
SCF Done: -981.059489735 Eh
Zero-point correction 0.402811 Eh
Thermal correction to Energy 0.426018 Eh
Thermal correction to Enthalpy 0.426962 Eh
Thermal correction to Gibbs Free Energy 0.348333 Eh
Sum of electronic and zero-point Energies -980.656678 Eh
Sum of electronic and thermal Energies -980.633472 Eh
Sum of electronic and thermal Enthalpies -980.632527 Eh
Sum of electronic and thermal Free Energies -980.711156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3475 -1.4169 1.5682 2.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3649 -131.4532 -141.2361 1.0537 -1.3304 -4.6995

Report data Creative Commons License
This HTML file Creative Commons License