GENERAL INFO

Title: 000128612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 N 1 O 3
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: -901.496261607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8089 -1.4022 -2.5805 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8500 -117.6423 -115.9987 -2.2639 -8.9041 -12.5462

JOB |

Energies

Energy Value Units
SCF Done: -901.496212815 Eh
Zero-point correction 0.338809 Eh
Thermal correction to Energy 0.358857 Eh
Thermal correction to Enthalpy 0.359801 Eh
Thermal correction to Gibbs Free Energy 0.287983 Eh
Sum of electronic and zero-point Energies -901.157404 Eh
Sum of electronic and thermal Energies -901.137356 Eh
Sum of electronic and thermal Enthalpies -901.136412 Eh
Sum of electronic and thermal Free Energies -901.208230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4145 1.0640 -2.8233 3.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6828 -114.1498 -121.2680 0.4794 7.3670 12.8389

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