GENERAL INFO

Title: 000231681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO
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: -671.605729194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6446 -2.4759 2.3889 3.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8740 -80.6704 -99.1515 12.2146 -6.4530 -2.8775

JOB |

Energies

Energy Value Units
SCF Done: -671.605713222 Eh
Zero-point correction 0.255310 Eh
Thermal correction to Energy 0.269671 Eh
Thermal correction to Enthalpy 0.270615 Eh
Thermal correction to Gibbs Free Energy 0.212709 Eh
Sum of electronic and zero-point Energies -671.350403 Eh
Sum of electronic and thermal Energies -671.336043 Eh
Sum of electronic and thermal Enthalpies -671.335098 Eh
Sum of electronic and thermal Free Energies -671.393004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6629 2.7381 2.0683 3.8131

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3165 -79.8492 -99.7438 12.1840 4.6318 0.6792

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