GENERAL INFO

Title: 000224800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130683
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: -788.379026295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0283 0.7130 -0.7275 4.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9312 -104.1482 -112.9308 -6.9679 14.2434 -1.5645

JOB |

Energies

Energy Value Units
SCF Done: -788.379022974 Eh
Zero-point correction 0.329947 Eh
Thermal correction to Energy 0.349002 Eh
Thermal correction to Enthalpy 0.349946 Eh
Thermal correction to Gibbs Free Energy 0.277078 Eh
Sum of electronic and zero-point Energies -788.049076 Eh
Sum of electronic and thermal Energies -788.030021 Eh
Sum of electronic and thermal Enthalpies -788.029077 Eh
Sum of electronic and thermal Free Energies -788.101945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8122 1.5019 0.6947 4.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5192 -107.2651 -113.8367 9.1807 11.9418 -2.4931

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