GENERAL INFO

Title: 000037800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1239.73010572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3440 2.9501 -1.4734 4.0458

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1415 -155.3889 -156.9549 1.9302 3.7801 -9.6310

JOB |

Energies

Energy Value Units
SCF Done: -1239.73011577 Eh
Zero-point correction 0.331746 Eh
Thermal correction to Energy 0.355572 Eh
Thermal correction to Enthalpy 0.356516 Eh
Thermal correction to Gibbs Free Energy 0.274904 Eh
Sum of electronic and zero-point Energies -1239.398370 Eh
Sum of electronic and thermal Energies -1239.374544 Eh
Sum of electronic and thermal Enthalpies -1239.373600 Eh
Sum of electronic and thermal Free Energies -1239.455211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1999 3.0569 1.4777 4.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4922 -155.4679 -156.9232 -0.2449 3.5265 9.8247

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