GENERAL INFO

Title: 000097662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 5
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: -1201.62507934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3329 7.5083 1.0893 7.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0695 -159.6030 -146.4294 -7.2565 0.9915 -7.2673

JOB |

Energies

Energy Value Units
SCF Done: -1201.62509024 Eh
Zero-point correction 0.325052 Eh
Thermal correction to Energy 0.348802 Eh
Thermal correction to Enthalpy 0.349746 Eh
Thermal correction to Gibbs Free Energy 0.271952 Eh
Sum of electronic and zero-point Energies -1201.300038 Eh
Sum of electronic and thermal Energies -1201.276288 Eh
Sum of electronic and thermal Enthalpies -1201.275344 Eh
Sum of electronic and thermal Free Energies -1201.353139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2309 -7.5731 0.6861 7.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8007 -162.3266 -145.6926 -6.6187 -1.3426 6.4066

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