GENERAL INFO

Title: 000292554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO
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: -557.356468608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6329 1.6085 1.9968 3.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8786 -75.8812 -82.6278 1.4937 1.0525 -2.6591

JOB |

Energies

Energy Value Units
SCF Done: -557.356488034 Eh
Zero-point correction 0.235473 Eh
Thermal correction to Energy 0.248499 Eh
Thermal correction to Enthalpy 0.249443 Eh
Thermal correction to Gibbs Free Energy 0.194018 Eh
Sum of electronic and zero-point Energies -557.121015 Eh
Sum of electronic and thermal Energies -557.107989 Eh
Sum of electronic and thermal Enthalpies -557.107045 Eh
Sum of electronic and thermal Free Energies -557.162470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2411 -2.2622 1.8350 3.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2719 -76.8394 -81.5001 0.2786 0.3079 3.5384

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