GENERAL INFO

Title: 000182560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 N 2 O 2
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: -999.362795830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1834 0.2513 -0.0263 1.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3823 -140.5609 -135.7140 2.6671 0.7280 -0.7755

JOB |

Energies

Energy Value Units
SCF Done: -999.362860120 Eh
Zero-point correction 0.433774 Eh
Thermal correction to Energy 0.458310 Eh
Thermal correction to Enthalpy 0.459254 Eh
Thermal correction to Gibbs Free Energy 0.377360 Eh
Sum of electronic and zero-point Energies -998.929086 Eh
Sum of electronic and thermal Energies -998.904550 Eh
Sum of electronic and thermal Enthalpies -998.903606 Eh
Sum of electronic and thermal Free Energies -998.985500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1902 -0.1945 -0.0936 1.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9816 -140.1937 -135.6685 3.1465 -1.1731 0.7742

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