GENERAL INFO

Title: 000134122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -1162.41752226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8967 0.0449 0.9461 1.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6404 -145.9450 -133.0412 -0.6568 0.9706 0.1987

JOB |

Energies

Energy Value Units
SCF Done: -1162.41751945 Eh
Zero-point correction 0.298950 Eh
Thermal correction to Energy 0.319165 Eh
Thermal correction to Enthalpy 0.320110 Eh
Thermal correction to Gibbs Free Energy 0.246930 Eh
Sum of electronic and zero-point Energies -1162.118570 Eh
Sum of electronic and thermal Energies -1162.098354 Eh
Sum of electronic and thermal Enthalpies -1162.097410 Eh
Sum of electronic and thermal Free Energies -1162.170590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9113 0.0232 0.9329 1.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9335 -145.9594 -133.0585 -0.2390 1.4484 0.0615

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