GENERAL INFO

Title: 000099674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -781.320150919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9544 0.2001 2.5646 5.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2169 -96.7242 -92.9151 0.3713 4.0221 0.2133

JOB |

Energies

Energy Value Units
SCF Done: -781.320165784 Eh
Zero-point correction 0.211070 Eh
Thermal correction to Energy 0.224472 Eh
Thermal correction to Enthalpy 0.225416 Eh
Thermal correction to Gibbs Free Energy 0.169005 Eh
Sum of electronic and zero-point Energies -781.109095 Eh
Sum of electronic and thermal Energies -781.095694 Eh
Sum of electronic and thermal Enthalpies -781.094750 Eh
Sum of electronic and thermal Free Energies -781.151161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0065 -2.4456 0.3428 5.5824

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8622 -92.7881 -96.6768 -3.1635 0.4797 -0.4812

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