GENERAL INFO

Title: 000274182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO5
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: -1123.21225625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7054 -4.6396 -3.2693 5.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8624 -139.7912 -140.3259 -4.6085 -0.4146 5.8052

JOB |

Energies

Energy Value Units
SCF Done: -1123.21225840 Eh
Zero-point correction 0.270956 Eh
Thermal correction to Energy 0.291279 Eh
Thermal correction to Enthalpy 0.292223 Eh
Thermal correction to Gibbs Free Energy 0.217580 Eh
Sum of electronic and zero-point Energies -1122.941303 Eh
Sum of electronic and thermal Energies -1122.920979 Eh
Sum of electronic and thermal Enthalpies -1122.920035 Eh
Sum of electronic and thermal Free Energies -1122.994679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1009 -5.5395 -1.4197 5.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6223 -135.4752 -143.6704 -0.6514 3.1914 4.8636

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