GENERAL INFO

Title: 000171309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1126.92037642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8130 -0.5166 -0.6175 4.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4033 -111.8935 -142.3465 7.7702 -6.0869 -3.1869

JOB |

Energies

Energy Value Units
SCF Done: -1126.92037860 Eh
Zero-point correction 0.338269 Eh
Thermal correction to Energy 0.359111 Eh
Thermal correction to Enthalpy 0.360055 Eh
Thermal correction to Gibbs Free Energy 0.289335 Eh
Sum of electronic and zero-point Energies -1126.582109 Eh
Sum of electronic and thermal Energies -1126.561268 Eh
Sum of electronic and thermal Enthalpies -1126.560324 Eh
Sum of electronic and thermal Free Energies -1126.631044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6707 0.1743 0.2566 4.6810

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8132 -111.3626 -142.8628 -9.8062 1.5888 -1.7392

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