GENERAL INFO

Title: 000217423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2
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: -788.311645853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8938 -2.8935 2.4252 4.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0308 -117.1904 -96.8253 -2.4516 5.9753 -0.6299

JOB |

Energies

Energy Value Units
SCF Done: -788.311630174 Eh
Zero-point correction 0.328609 Eh
Thermal correction to Energy 0.347170 Eh
Thermal correction to Enthalpy 0.348114 Eh
Thermal correction to Gibbs Free Energy 0.281300 Eh
Sum of electronic and zero-point Energies -787.983021 Eh
Sum of electronic and thermal Energies -787.964461 Eh
Sum of electronic and thermal Enthalpies -787.963516 Eh
Sum of electronic and thermal Free Energies -788.030330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3977 -3.9511 -1.1235 4.7563

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6390 -114.9023 -100.0112 3.2259 5.7691 6.6791

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