GENERAL INFO

Title: 000047781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -862.316268475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3144 5.2790 3.3573 7.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2043 -120.2225 -114.9920 13.1563 -1.1139 -3.2432

JOB |

Energies

Energy Value Units
SCF Done: -862.316335248 Eh
Zero-point correction 0.312145 Eh
Thermal correction to Energy 0.330718 Eh
Thermal correction to Enthalpy 0.331663 Eh
Thermal correction to Gibbs Free Energy 0.265095 Eh
Sum of electronic and zero-point Energies -862.004190 Eh
Sum of electronic and thermal Energies -861.985617 Eh
Sum of electronic and thermal Enthalpies -861.984673 Eh
Sum of electronic and thermal Free Energies -862.051240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9472 -6.1830 1.9831 7.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7947 -122.7430 -113.7754 12.7364 4.0832 1.3932

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