GENERAL INFO

Title: 000056184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -932.922674463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7035 1.7687 0.6360 2.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4673 -100.9609 -112.2761 -10.5171 0.7379 -2.2469

JOB |

Energies

Energy Value Units
SCF Done: -932.922698152 Eh
Zero-point correction 0.240941 Eh
Thermal correction to Energy 0.258751 Eh
Thermal correction to Enthalpy 0.259695 Eh
Thermal correction to Gibbs Free Energy 0.194366 Eh
Sum of electronic and zero-point Energies -932.681757 Eh
Sum of electronic and thermal Energies -932.663947 Eh
Sum of electronic and thermal Enthalpies -932.663003 Eh
Sum of electronic and thermal Free Energies -932.728332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8957 -1.5550 0.6505 2.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9066 -103.2263 -112.3189 -11.9319 -0.8435 2.0134

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