GENERAL INFO

Title: 000129483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67178
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: -1201.73054524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6947 -1.5589 0.4494 3.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4153 -139.8512 -140.9241 1.4567 -6.0108 -3.8746

JOB |

Energies

Energy Value Units
SCF Done: -1201.73056553 Eh
Zero-point correction 0.328546 Eh
Thermal correction to Energy 0.350654 Eh
Thermal correction to Enthalpy 0.351599 Eh
Thermal correction to Gibbs Free Energy 0.272879 Eh
Sum of electronic and zero-point Energies -1201.402020 Eh
Sum of electronic and thermal Energies -1201.379911 Eh
Sum of electronic and thermal Enthalpies -1201.378967 Eh
Sum of electronic and thermal Free Energies -1201.457687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7245 -1.4721 0.5493 3.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4224 -140.2258 -140.4371 0.6087 -6.2795 -3.7611

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