GENERAL INFO

Title: 000010064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7875
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: -1090.79917701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8855 -1.6822 -3.6412 6.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7750 -129.0288 -136.5635 -19.5544 0.0458 -4.1167

JOB |

Energies

Energy Value Units
SCF Done: -1090.79924099 Eh
Zero-point correction 0.362409 Eh
Thermal correction to Energy 0.383079 Eh
Thermal correction to Enthalpy 0.384023 Eh
Thermal correction to Gibbs Free Energy 0.314472 Eh
Sum of electronic and zero-point Energies -1090.436832 Eh
Sum of electronic and thermal Energies -1090.416162 Eh
Sum of electronic and thermal Enthalpies -1090.415218 Eh
Sum of electronic and thermal Free Energies -1090.484769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0549 -0.1551 3.7921 6.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2266 -122.1019 -137.8776 14.0548 5.1839 0.0445

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