GENERAL INFO

Title: 000207180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO3
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: -982.422726910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4545 -1.9289 0.5316 2.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4091 -132.3059 -133.3528 -17.7415 -3.2910 3.1808

JOB |

Energies

Energy Value Units
SCF Done: -982.422654690 Eh
Zero-point correction 0.438314 Eh
Thermal correction to Energy 0.462701 Eh
Thermal correction to Enthalpy 0.463645 Eh
Thermal correction to Gibbs Free Energy 0.380383 Eh
Sum of electronic and zero-point Energies -981.984341 Eh
Sum of electronic and thermal Energies -981.959954 Eh
Sum of electronic and thermal Enthalpies -981.959009 Eh
Sum of electronic and thermal Free Energies -982.042272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5569 1.9738 0.0563 2.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0038 -136.0554 -132.0103 14.4685 7.1837 1.7727

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