GENERAL INFO

Title: 000165181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 4
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: -1090.71130294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1337 -3.8041 3.3825 9.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9787 -137.2914 -140.4895 -15.3428 15.2673 14.6919

JOB |

Energies

Energy Value Units
SCF Done: -1090.71141201 Eh
Zero-point correction 0.361057 Eh
Thermal correction to Energy 0.382901 Eh
Thermal correction to Enthalpy 0.383845 Eh
Thermal correction to Gibbs Free Energy 0.311875 Eh
Sum of electronic and zero-point Energies -1090.350355 Eh
Sum of electronic and thermal Energies -1090.328511 Eh
Sum of electronic and thermal Enthalpies -1090.327567 Eh
Sum of electronic and thermal Free Energies -1090.399537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3229 -3.0555 3.6689 9.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5260 -133.7457 -141.7669 -14.4242 16.2740 13.3242

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