GENERAL INFO

Title: 000284146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180178
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: -712.030967666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7129 -2.3376 -2.5435 3.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3272 -98.8844 -105.9044 -1.2346 3.9254 2.0174

JOB |

Energies

Energy Value Units
SCF Done: -712.030936187 Eh
Zero-point correction 0.307618 Eh
Thermal correction to Energy 0.321428 Eh
Thermal correction to Enthalpy 0.322372 Eh
Thermal correction to Gibbs Free Energy 0.265869 Eh
Sum of electronic and zero-point Energies -711.723318 Eh
Sum of electronic and thermal Energies -711.709508 Eh
Sum of electronic and thermal Enthalpies -711.708564 Eh
Sum of electronic and thermal Free Energies -711.765067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7708 3.2383 -1.1658 3.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4695 -102.9738 -101.6101 -3.5639 -2.2310 -3.8709

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