GENERAL INFO

Title: 000254485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H33NO
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: -872.593611879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3839 -1.0792 -0.1744 1.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8646 -130.7742 -128.3864 -11.3756 5.7405 1.1483

JOB |

Energies

Energy Value Units
SCF Done: -872.593621405 Eh
Zero-point correction 0.488595 Eh
Thermal correction to Energy 0.509151 Eh
Thermal correction to Enthalpy 0.510095 Eh
Thermal correction to Gibbs Free Energy 0.442673 Eh
Sum of electronic and zero-point Energies -872.105026 Eh
Sum of electronic and thermal Energies -872.084471 Eh
Sum of electronic and thermal Enthalpies -872.083526 Eh
Sum of electronic and thermal Free Energies -872.150949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3884 1.0708 0.1913 1.7638

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7645 -130.8734 -128.4029 11.4751 -5.6685 1.1443

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