GENERAL INFO

Title: 000021956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -743.384975005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1823 3.9406 -0.5198 3.9789

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4813 -85.3205 -97.5631 -5.1801 -0.5875 -1.7958

JOB |

Energies

Energy Value Units
SCF Done: -743.384913250 Eh
Zero-point correction 0.206150 Eh
Thermal correction to Energy 0.220474 Eh
Thermal correction to Enthalpy 0.221419 Eh
Thermal correction to Gibbs Free Energy 0.163199 Eh
Sum of electronic and zero-point Energies -743.178764 Eh
Sum of electronic and thermal Energies -743.164439 Eh
Sum of electronic and thermal Enthalpies -743.163495 Eh
Sum of electronic and thermal Free Energies -743.221714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0383 -3.9779 0.0842 3.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0504 -84.5212 -97.8750 -5.6508 0.4549 0.1309

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