GENERAL INFO

Title: 000226186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134082
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: -872.553177247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6463 -0.6605 0.9456 1.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1422 -128.6606 -132.3664 0.2528 -0.7822 -0.9891

JOB |

Energies

Energy Value Units
SCF Done: -872.553073712 Eh
Zero-point correction 0.477668 Eh
Thermal correction to Energy 0.502883 Eh
Thermal correction to Enthalpy 0.503827 Eh
Thermal correction to Gibbs Free Energy 0.423688 Eh
Sum of electronic and zero-point Energies -872.075405 Eh
Sum of electronic and thermal Energies -872.050191 Eh
Sum of electronic and thermal Enthalpies -872.049247 Eh
Sum of electronic and thermal Free Energies -872.129385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4062 -0.7384 -1.0197 1.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3128 -127.9183 -132.1725 -2.5297 -0.1983 1.5596

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