GENERAL INFO

Title: 000207070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -998.272292614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5277 4.1852 -3.2797 5.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9507 -145.2276 -137.7973 -22.7247 13.3072 12.0399

JOB |

Energies

Energy Value Units
SCF Done: -998.272258510 Eh
Zero-point correction 0.418697 Eh
Thermal correction to Energy 0.439577 Eh
Thermal correction to Enthalpy 0.440521 Eh
Thermal correction to Gibbs Free Energy 0.368483 Eh
Sum of electronic and zero-point Energies -997.853561 Eh
Sum of electronic and thermal Energies -997.832681 Eh
Sum of electronic and thermal Enthalpies -997.831737 Eh
Sum of electronic and thermal Free Energies -997.903776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7066 -3.7971 -3.6926 5.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2159 -140.8742 -144.3907 14.9704 19.4996 -13.5202

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