GENERAL INFO

Title: 000283594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2
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: -881.732590992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8635 -1.1019 -3.2750 5.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3309 -139.1461 -122.6763 7.5784 -4.0809 -0.7533

JOB |

Energies

Energy Value Units
SCF Done: -881.732593662 Eh
Zero-point correction 0.356175 Eh
Thermal correction to Energy 0.375161 Eh
Thermal correction to Enthalpy 0.376105 Eh
Thermal correction to Gibbs Free Energy 0.309073 Eh
Sum of electronic and zero-point Energies -881.376419 Eh
Sum of electronic and thermal Energies -881.357433 Eh
Sum of electronic and thermal Enthalpies -881.356489 Eh
Sum of electronic and thermal Free Energies -881.423520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8193 1.1850 -3.3113 5.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9321 -138.9996 -122.9222 7.6709 4.6132 0.8415

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