GENERAL INFO

Title: 000028914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -895.811231790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4035 -4.0117 -0.2157 5.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9730 -112.7214 -116.0566 -6.0221 1.6848 1.7036

JOB |

Energies

Energy Value Units
SCF Done: -895.811224373 Eh
Zero-point correction 0.245876 Eh
Thermal correction to Energy 0.261552 Eh
Thermal correction to Enthalpy 0.262496 Eh
Thermal correction to Gibbs Free Energy 0.201901 Eh
Sum of electronic and zero-point Energies -895.565348 Eh
Sum of electronic and thermal Energies -895.549673 Eh
Sum of electronic and thermal Enthalpies -895.548728 Eh
Sum of electronic and thermal Free Energies -895.609324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4591 1.6684 3.6019 5.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8604 -114.4130 -115.6128 -0.1601 -6.4017 1.7453

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