GENERAL INFO

Title: 000215834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO3
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: -1019.28875678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8685 -1.1653 -0.5964 2.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3425 -140.7542 -139.1978 4.4059 7.5988 1.1969

JOB |

Energies

Energy Value Units
SCF Done: -1019.28876116 Eh
Zero-point correction 0.426497 Eh
Thermal correction to Energy 0.449283 Eh
Thermal correction to Enthalpy 0.450227 Eh
Thermal correction to Gibbs Free Energy 0.370519 Eh
Sum of electronic and zero-point Energies -1018.862264 Eh
Sum of electronic and thermal Energies -1018.839478 Eh
Sum of electronic and thermal Enthalpies -1018.838534 Eh
Sum of electronic and thermal Free Energies -1018.918242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8652 0.6535 -1.1397 2.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1813 -138.6279 -140.9174 -8.9036 3.9724 -1.3034

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