GENERAL INFO

Title: 000028981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 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: -1074.59354166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0763 1.7218 0.6633 1.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2709 -140.2844 -146.5442 21.2792 1.8487 -0.5294

JOB |

Energies

Energy Value Units
SCF Done: -1074.59352509 Eh
Zero-point correction 0.437683 Eh
Thermal correction to Energy 0.464563 Eh
Thermal correction to Enthalpy 0.465507 Eh
Thermal correction to Gibbs Free Energy 0.377183 Eh
Sum of electronic and zero-point Energies -1074.155842 Eh
Sum of electronic and thermal Energies -1074.128962 Eh
Sum of electronic and thermal Enthalpies -1074.128018 Eh
Sum of electronic and thermal Free Energies -1074.216342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1183 -1.7832 -0.4661 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1403 -141.3713 -146.3027 -20.9820 0.1449 -0.8376

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