GENERAL INFO

Title: 000288323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO
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: -712.014091885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5930 4.7641 -0.2487 7.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4671 -112.5453 -99.6662 -20.8734 3.9109 3.6678

JOB |

Energies

Energy Value Units
SCF Done: -712.014092605 Eh
Zero-point correction 0.303536 Eh
Thermal correction to Energy 0.320066 Eh
Thermal correction to Enthalpy 0.321010 Eh
Thermal correction to Gibbs Free Energy 0.257897 Eh
Sum of electronic and zero-point Energies -711.710557 Eh
Sum of electronic and thermal Energies -711.694027 Eh
Sum of electronic and thermal Enthalpies -711.693083 Eh
Sum of electronic and thermal Free Energies -711.756196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5562 -4.7482 0.7873 7.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2300 -112.3392 -100.7030 19.7689 -5.9057 5.3767

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