GENERAL INFO

Title: 000256679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO6
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: -1123.41959741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6627 -2.4058 0.9656 3.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6060 -136.2397 -135.8190 -3.1335 1.2502 6.1111

JOB |

Energies

Energy Value Units
SCF Done: -1123.41958132 Eh
Zero-point correction 0.282261 Eh
Thermal correction to Energy 0.304368 Eh
Thermal correction to Enthalpy 0.305312 Eh
Thermal correction to Gibbs Free Energy 0.228830 Eh
Sum of electronic and zero-point Energies -1123.137320 Eh
Sum of electronic and thermal Energies -1123.115213 Eh
Sum of electronic and thermal Enthalpies -1123.114269 Eh
Sum of electronic and thermal Free Energies -1123.190751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5087 2.6589 0.6680 3.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0293 -136.4731 -134.9798 -5.7042 -0.3347 -6.0072

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