GENERAL INFO

Title: 000008930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -977.641333732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1163 1.8168 -0.6125 6.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0473 -125.2330 -126.7623 -1.9359 3.5254 6.2474

JOB |

Energies

Energy Value Units
SCF Done: -977.641198039 Eh
Zero-point correction 0.354245 Eh
Thermal correction to Energy 0.372979 Eh
Thermal correction to Enthalpy 0.373923 Eh
Thermal correction to Gibbs Free Energy 0.309627 Eh
Sum of electronic and zero-point Energies -977.286953 Eh
Sum of electronic and thermal Energies -977.268219 Eh
Sum of electronic and thermal Enthalpies -977.267275 Eh
Sum of electronic and thermal Free Energies -977.331571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7936 -2.7369 0.1632 6.4096

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8963 -126.2247 -126.2238 -0.2475 -4.7857 5.7603

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