GENERAL INFO

Title: 000216597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O
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: -920.732172720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8540 -3.9115 -0.8369 4.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5095 -129.6235 -129.5660 -5.8965 -4.9367 -3.2037

JOB |

Energies

Energy Value Units
SCF Done: -920.732123943 Eh
Zero-point correction 0.365276 Eh
Thermal correction to Energy 0.385425 Eh
Thermal correction to Enthalpy 0.386370 Eh
Thermal correction to Gibbs Free Energy 0.316127 Eh
Sum of electronic and zero-point Energies -920.366848 Eh
Sum of electronic and thermal Energies -920.346699 Eh
Sum of electronic and thermal Enthalpies -920.345754 Eh
Sum of electronic and thermal Free Energies -920.415997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8731 -3.9516 -0.5579 4.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9976 -131.8351 -127.4983 7.7227 -2.7365 2.1180

Report data Creative Commons License
This HTML file Creative Commons License