GENERAL INFO

Title: 000247281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO
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: -597.814584110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3784 -0.6675 0.3531 1.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0798 -77.8572 -87.2450 -4.0630 -2.9260 0.2919

JOB |

Energies

Energy Value Units
SCF Done: -597.814589755 Eh
Zero-point correction 0.285277 Eh
Thermal correction to Energy 0.300759 Eh
Thermal correction to Enthalpy 0.301704 Eh
Thermal correction to Gibbs Free Energy 0.241443 Eh
Sum of electronic and zero-point Energies -597.529312 Eh
Sum of electronic and thermal Energies -597.513830 Eh
Sum of electronic and thermal Enthalpies -597.512886 Eh
Sum of electronic and thermal Free Energies -597.573147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3883 0.6456 -0.3542 1.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0892 -78.1841 -87.3068 4.6157 3.2039 0.4587

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