GENERAL INFO

Title: 000223245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N
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: -752.199898649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7996 0.4515 -0.4732 1.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8388 -110.0741 -109.6992 -3.1337 -5.0255 1.5989

JOB |

Energies

Energy Value Units
SCF Done: -752.199795205 Eh
Zero-point correction 0.340535 Eh
Thermal correction to Energy 0.357519 Eh
Thermal correction to Enthalpy 0.358463 Eh
Thermal correction to Gibbs Free Energy 0.294236 Eh
Sum of electronic and zero-point Energies -751.859260 Eh
Sum of electronic and thermal Energies -751.842276 Eh
Sum of electronic and thermal Enthalpies -751.841332 Eh
Sum of electronic and thermal Free Energies -751.905559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2847 0.7581 0.6413 1.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8443 -110.0092 -111.5021 -4.0086 0.3797 -4.7472

Report data Creative Commons License
This HTML file Creative Commons License