GENERAL INFO

Title: 000246893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22NOP
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: -1169.13017705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2418 1.6287 3.3364 3.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5486 -122.0369 -129.4655 2.5139 4.0482 -8.1020

JOB |

Energies

Energy Value Units
SCF Done: -1169.12993942 Eh
Zero-point correction 0.357588 Eh
Thermal correction to Energy 0.377376 Eh
Thermal correction to Enthalpy 0.378320 Eh
Thermal correction to Gibbs Free Energy 0.306790 Eh
Sum of electronic and zero-point Energies -1168.772351 Eh
Sum of electronic and thermal Energies -1168.752563 Eh
Sum of electronic and thermal Enthalpies -1168.751619 Eh
Sum of electronic and thermal Free Energies -1168.823149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0231 0.2521 -3.9065 3.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9513 -120.8068 -135.0064 -4.0657 -0.4509 2.6847

Report data Creative Commons License
This HTML file Creative Commons License