GENERAL INFO

Title: 000271467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.727070389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7122 3.6428 -1.1352 3.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9980 -93.3657 -92.1599 -3.0120 -1.0366 0.9893

JOB |

Energies

Energy Value Units
SCF Done: -634.727076813 Eh
Zero-point correction 0.272369 Eh
Thermal correction to Energy 0.285715 Eh
Thermal correction to Enthalpy 0.286660 Eh
Thermal correction to Gibbs Free Energy 0.229720 Eh
Sum of electronic and zero-point Energies -634.454708 Eh
Sum of electronic and thermal Energies -634.441361 Eh
Sum of electronic and thermal Enthalpies -634.440417 Eh
Sum of electronic and thermal Free Energies -634.497356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7780 3.5553 1.3489 3.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3857 -93.0089 -92.3557 3.9392 -0.7697 -1.2124

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