GENERAL INFO

Title: 000033806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21617
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: -705.221008453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5772 2.5619 0.0016 7.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4919 -82.6196 -87.9237 -7.9007 -0.0052 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -705.221017828 Eh
Zero-point correction 0.197457 Eh
Thermal correction to Energy 0.211500 Eh
Thermal correction to Enthalpy 0.212444 Eh
Thermal correction to Gibbs Free Energy 0.156715 Eh
Sum of electronic and zero-point Energies -705.023561 Eh
Sum of electronic and thermal Energies -705.009518 Eh
Sum of electronic and thermal Enthalpies -705.008574 Eh
Sum of electronic and thermal Free Energies -705.064303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5247 2.7125 -0.0003 7.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2580 -83.0554 -87.9237 8.3851 -0.0012 -0.0003

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