GENERAL INFO

Title: 000285855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO
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: -635.873025168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5218 0.9454 -0.6192 1.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2625 -87.8248 -95.4146 -3.6547 -1.5629 -0.3713

JOB |

Energies

Energy Value Units
SCF Done: -635.873024486 Eh
Zero-point correction 0.291820 Eh
Thermal correction to Energy 0.306883 Eh
Thermal correction to Enthalpy 0.307827 Eh
Thermal correction to Gibbs Free Energy 0.251143 Eh
Sum of electronic and zero-point Energies -635.581204 Eh
Sum of electronic and thermal Energies -635.566142 Eh
Sum of electronic and thermal Enthalpies -635.565198 Eh
Sum of electronic and thermal Free Energies -635.621881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5142 0.9448 0.6266 1.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2232 -87.7263 -95.4453 3.7966 -1.4102 0.4292

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