GENERAL INFO

Title: 000216130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H31NO2
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: -1174.85790112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4280 2.6838 0.1618 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4262 -170.7390 -159.7996 5.0454 0.5403 1.0206

JOB |

Energies

Energy Value Units
SCF Done: -1174.85795424 Eh
Zero-point correction 0.498736 Eh
Thermal correction to Energy 0.525650 Eh
Thermal correction to Enthalpy 0.526595 Eh
Thermal correction to Gibbs Free Energy 0.437238 Eh
Sum of electronic and zero-point Energies -1174.359218 Eh
Sum of electronic and thermal Energies -1174.332304 Eh
Sum of electronic and thermal Enthalpies -1174.331360 Eh
Sum of electronic and thermal Free Energies -1174.420716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4188 2.6726 0.3069 2.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3301 -170.6862 -159.8879 4.8565 0.0136 -0.2635

Report data Creative Commons License
This HTML file Creative Commons License