GENERAL INFO

Title: 000018986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13167
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: -705.312980164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0792 -0.7166 0.9069 1.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2138 -60.8149 -89.6857 -2.0482 -5.9020 0.1687

JOB |

Energies

Energy Value Units
SCF Done: -705.312988583 Eh
Zero-point correction 0.200511 Eh
Thermal correction to Energy 0.214021 Eh
Thermal correction to Enthalpy 0.214965 Eh
Thermal correction to Gibbs Free Energy 0.159113 Eh
Sum of electronic and zero-point Energies -705.112478 Eh
Sum of electronic and thermal Energies -705.098968 Eh
Sum of electronic and thermal Enthalpies -705.098024 Eh
Sum of electronic and thermal Free Energies -705.153875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0425 0.7297 0.8987 1.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8352 -61.0114 -89.7536 4.0570 5.7470 -1.3589

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