GENERAL INFO

Title: 000173713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 1 O 3
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: -1017.26582211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6585 -5.0042 -0.2363 10.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5823 -115.8846 -120.3130 19.4687 -6.5991 -5.1999

JOB |

Energies

Energy Value Units
SCF Done: -1017.26587667 Eh
Zero-point correction 0.393290 Eh
Thermal correction to Energy 0.415458 Eh
Thermal correction to Enthalpy 0.416403 Eh
Thermal correction to Gibbs Free Energy 0.342010 Eh
Sum of electronic and zero-point Energies -1016.872587 Eh
Sum of electronic and thermal Energies -1016.850418 Eh
Sum of electronic and thermal Enthalpies -1016.849474 Eh
Sum of electronic and thermal Free Energies -1016.923866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8848 -5.4499 -0.0228 9.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6317 -114.7544 -119.0994 19.9031 -8.7108 -6.0787

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