GENERAL INFO

Title: 000179193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: -902.537185165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2652 1.0064 -2.7241 3.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6482 -115.5759 -126.0468 -1.1400 16.7267 7.7034

JOB |

Energies

Energy Value Units
SCF Done: -902.537118104 Eh
Zero-point correction 0.345542 Eh
Thermal correction to Energy 0.366135 Eh
Thermal correction to Enthalpy 0.367079 Eh
Thermal correction to Gibbs Free Energy 0.291008 Eh
Sum of electronic and zero-point Energies -902.191576 Eh
Sum of electronic and thermal Energies -902.170983 Eh
Sum of electronic and thermal Enthalpies -902.170039 Eh
Sum of electronic and thermal Free Energies -902.246110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0146 0.2406 -2.9910 3.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8362 -115.8849 -131.6613 8.5549 -15.7718 1.4659

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