GENERAL INFO

Title: 000090677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 3
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: -705.328275328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9899 1.9457 -0.0004 2.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5591 -81.0698 -90.7968 -18.0464 -0.0026 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -705.328273920 Eh
Zero-point correction 0.200040 Eh
Thermal correction to Energy 0.213729 Eh
Thermal correction to Enthalpy 0.214674 Eh
Thermal correction to Gibbs Free Energy 0.158855 Eh
Sum of electronic and zero-point Energies -705.128234 Eh
Sum of electronic and thermal Energies -705.114545 Eh
Sum of electronic and thermal Enthalpies -705.113600 Eh
Sum of electronic and thermal Free Energies -705.169419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0350 1.9222 0.0001 2.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0056 -81.9845 -90.7967 17.6576 -0.0038 -0.0119

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