GENERAL INFO

Title: 000086586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -1127.70607241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6679 -7.5235 -1.3356 10.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8356 -166.8009 -153.4300 5.5511 12.3963 -8.5956

JOB |

Energies

Energy Value Units
SCF Done: -1127.70601901 Eh
Zero-point correction 0.343802 Eh
Thermal correction to Energy 0.367137 Eh
Thermal correction to Enthalpy 0.368081 Eh
Thermal correction to Gibbs Free Energy 0.285047 Eh
Sum of electronic and zero-point Energies -1127.362217 Eh
Sum of electronic and thermal Energies -1127.338882 Eh
Sum of electronic and thermal Enthalpies -1127.337938 Eh
Sum of electronic and thermal Free Energies -1127.420972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7384 -7.5429 0.7414 10.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8615 -171.1023 -150.5304 9.3739 7.4725 -3.0266

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