GENERAL INFO

Title: 000278303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO
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: -713.177517084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0438 -1.6870 0.7221 2.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0509 -96.1592 -99.2711 6.2798 -4.3251 3.1671

JOB |

Energies

Energy Value Units
SCF Done: -713.177535489 Eh
Zero-point correction 0.331139 Eh
Thermal correction to Energy 0.345674 Eh
Thermal correction to Enthalpy 0.346618 Eh
Thermal correction to Gibbs Free Energy 0.289820 Eh
Sum of electronic and zero-point Energies -712.846397 Eh
Sum of electronic and thermal Energies -712.831862 Eh
Sum of electronic and thermal Enthalpies -712.830918 Eh
Sum of electronic and thermal Free Energies -712.887716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0498 1.6854 0.7168 2.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8961 -96.2603 -99.1674 6.1982 4.0124 -3.0654

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