GENERAL INFO

Title: 000299686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H33NO
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: -834.580738996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7728 1.4195 -3.2852 3.6612

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0892 -128.0766 -130.1524 -4.5721 10.7870 4.0287

JOB |

Energies

Energy Value Units
SCF Done: -834.580714024 Eh
Zero-point correction 0.480684 Eh
Thermal correction to Energy 0.502640 Eh
Thermal correction to Enthalpy 0.503585 Eh
Thermal correction to Gibbs Free Energy 0.426824 Eh
Sum of electronic and zero-point Energies -834.100030 Eh
Sum of electronic and thermal Energies -834.078074 Eh
Sum of electronic and thermal Enthalpies -834.077129 Eh
Sum of electronic and thermal Free Energies -834.153890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8179 1.5017 -3.2376 3.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8693 -128.3174 -130.3247 -4.6607 10.2984 4.1942

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