GENERAL INFO

Title: 000115654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 1
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: -999.219519971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4052 -3.6412 0.7617 3.7420

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9304 -136.5870 -143.7640 -0.0484 5.0581 -0.0631

JOB |

Energies

Energy Value Units
SCF Done: -999.219502971 Eh
Zero-point correction 0.422285 Eh
Thermal correction to Energy 0.445478 Eh
Thermal correction to Enthalpy 0.446422 Eh
Thermal correction to Gibbs Free Energy 0.365841 Eh
Sum of electronic and zero-point Energies -998.797218 Eh
Sum of electronic and thermal Energies -998.774025 Eh
Sum of electronic and thermal Enthalpies -998.773081 Eh
Sum of electronic and thermal Free Energies -998.853662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3778 -3.7152 0.2467 3.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3234 -137.0042 -143.4227 -1.6724 5.3465 0.8563

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