GENERAL INFO

Title: 000206863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28NO3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1019.69600760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7001 -8.8790 -0.7579 12.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6479 -108.8232 -128.8943 -11.1132 3.9480 8.7970

JOB |

Energies

Energy Value Units
SCF Done: -1019.69608743 Eh
Zero-point correction 0.441957 Eh
Thermal correction to Energy 0.464051 Eh
Thermal correction to Enthalpy 0.464995 Eh
Thermal correction to Gibbs Free Energy 0.390823 Eh
Sum of electronic and zero-point Energies -1019.254131 Eh
Sum of electronic and thermal Energies -1019.232036 Eh
Sum of electronic and thermal Enthalpies -1019.231092 Eh
Sum of electronic and thermal Free Energies -1019.305265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4070 8.4286 -1.0018 11.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7827 -111.0283 -128.1280 -9.7068 -3.9347 -9.3373

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