GENERAL INFO

Title: 000064611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1072.24465542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1303 -7.6033 -0.0041 8.2225

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4764 -150.9237 -140.9776 -15.5295 -0.0124 -0.0237

JOB |

Energies

Energy Value Units
SCF Done: -1072.24463412 Eh
Zero-point correction 0.400752 Eh
Thermal correction to Energy 0.422037 Eh
Thermal correction to Enthalpy 0.422981 Eh
Thermal correction to Gibbs Free Energy 0.347861 Eh
Sum of electronic and zero-point Energies -1071.843882 Eh
Sum of electronic and thermal Energies -1071.822597 Eh
Sum of electronic and thermal Enthalpies -1071.821653 Eh
Sum of electronic and thermal Free Energies -1071.896773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9660 7.6687 -0.0046 8.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8863 -153.0389 -140.9774 15.7737 -0.0058 -0.0008

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