GENERAL INFO

Title: 000080427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 4
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: -856.583116947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1635 -0.1534 1.0388 2.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7311 -97.0703 -109.7965 12.5185 1.0475 -0.0636

JOB |

Energies

Energy Value Units
SCF Done: -856.583112003 Eh
Zero-point correction 0.215747 Eh
Thermal correction to Energy 0.231531 Eh
Thermal correction to Enthalpy 0.232475 Eh
Thermal correction to Gibbs Free Energy 0.171815 Eh
Sum of electronic and zero-point Energies -856.367365 Eh
Sum of electronic and thermal Energies -856.351581 Eh
Sum of electronic and thermal Enthalpies -856.350637 Eh
Sum of electronic and thermal Free Energies -856.411297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1688 0.1426 1.0292 2.4048

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3618 -96.9210 -109.8517 12.6144 -0.7864 0.0871

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