GENERAL INFO

Title: 000268763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO
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: -904.648029337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8629 2.3764 -0.4216 2.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9291 -131.3090 -129.5715 6.5644 2.5446 0.5720

JOB |

Energies

Energy Value Units
SCF Done: -904.648011969 Eh
Zero-point correction 0.375534 Eh
Thermal correction to Energy 0.396403 Eh
Thermal correction to Enthalpy 0.397347 Eh
Thermal correction to Gibbs Free Energy 0.324269 Eh
Sum of electronic and zero-point Energies -904.272478 Eh
Sum of electronic and thermal Energies -904.251609 Eh
Sum of electronic and thermal Enthalpies -904.250665 Eh
Sum of electronic and thermal Free Energies -904.323743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0315 2.3344 -0.2384 2.5633

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4614 -132.0363 -129.7862 5.5506 2.3623 -0.4366

Report data Creative Commons License
This HTML file Creative Commons License