GENERAL INFO

Title: 000179199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 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: -828.549094832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1476 -1.8766 0.1850 2.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9322 -115.8687 -119.0268 -2.3494 3.5515 -2.1292

JOB |

Energies

Energy Value Units
SCF Done: -828.549044492 Eh
Zero-point correction 0.363647 Eh
Thermal correction to Energy 0.383716 Eh
Thermal correction to Enthalpy 0.384660 Eh
Thermal correction to Gibbs Free Energy 0.312550 Eh
Sum of electronic and zero-point Energies -828.185397 Eh
Sum of electronic and thermal Energies -828.165328 Eh
Sum of electronic and thermal Enthalpies -828.164384 Eh
Sum of electronic and thermal Free Energies -828.236494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9970 -1.9508 0.2716 2.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3341 -116.1342 -120.1802 3.8275 2.6844 0.7012

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