GENERAL INFO

Title: 000085827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53993
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: -705.314352441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8568 -0.0737 2.3047 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1362 -81.5519 -98.8959 3.2279 4.4476 4.9103

JOB |

Energies

Energy Value Units
SCF Done: -705.314310056 Eh
Zero-point correction 0.199480 Eh
Thermal correction to Energy 0.213568 Eh
Thermal correction to Enthalpy 0.214512 Eh
Thermal correction to Gibbs Free Energy 0.155085 Eh
Sum of electronic and zero-point Energies -705.114830 Eh
Sum of electronic and thermal Energies -705.100742 Eh
Sum of electronic and thermal Enthalpies -705.099798 Eh
Sum of electronic and thermal Free Energies -705.159226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9712 1.2211 -1.8408 2.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0286 -90.2550 -90.6079 -0.9443 -4.7011 9.8850

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