GENERAL INFO

Title: 000161750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 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: -1025.11686020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0468 0.0135 0.9636 0.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0599 -122.1759 -116.4685 -2.4557 0.0145 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1025.11688196 Eh
Zero-point correction 0.243359 Eh
Thermal correction to Energy 0.261626 Eh
Thermal correction to Enthalpy 0.262570 Eh
Thermal correction to Gibbs Free Energy 0.195279 Eh
Sum of electronic and zero-point Energies -1024.873523 Eh
Sum of electronic and thermal Energies -1024.855256 Eh
Sum of electronic and thermal Enthalpies -1024.854312 Eh
Sum of electronic and thermal Free Energies -1024.921603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0353 0.9641 0.0054 0.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9079 -116.3108 -122.3294 0.0642 2.0754 -0.0204

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