GENERAL INFO

Title: 000262152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO
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: -830.935406018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3275 1.2943 1.4582 2.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6999 -123.1618 -119.8363 -4.6629 -0.7884 -3.7597

JOB |

Energies

Energy Value Units
SCF Done: -830.935400673 Eh
Zero-point correction 0.412727 Eh
Thermal correction to Energy 0.432498 Eh
Thermal correction to Enthalpy 0.433442 Eh
Thermal correction to Gibbs Free Energy 0.360956 Eh
Sum of electronic and zero-point Energies -830.522674 Eh
Sum of electronic and thermal Energies -830.502903 Eh
Sum of electronic and thermal Enthalpies -830.501958 Eh
Sum of electronic and thermal Free Energies -830.574445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3243 -1.3731 -1.3869 2.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3346 -123.7895 -119.2908 4.7025 0.6888 -3.3860

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