GENERAL INFO

Title: 000073859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43358
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: -999.231048379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2816 -3.5281 -2.1992 4.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0786 -139.8505 -146.3955 -11.1541 -8.0212 0.5816

JOB |

Energies

Energy Value Units
SCF Done: -999.231080566 Eh
Zero-point correction 0.424047 Eh
Thermal correction to Energy 0.446484 Eh
Thermal correction to Enthalpy 0.447428 Eh
Thermal correction to Gibbs Free Energy 0.369128 Eh
Sum of electronic and zero-point Energies -998.807034 Eh
Sum of electronic and thermal Energies -998.784597 Eh
Sum of electronic and thermal Enthalpies -998.783653 Eh
Sum of electronic and thermal Free Energies -998.861953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1636 -3.7274 -1.9178 4.3503

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1345 -139.2551 -146.0419 -11.8490 -7.3875 0.5459

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