GENERAL INFO

Title: 000084772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54705
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: -781.384079841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 0.2670 0.3654 1.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6088 -96.5575 -103.8122 2.8047 -8.5934 3.2961

JOB |

Energies

Energy Value Units
SCF Done: -781.384076555 Eh
Zero-point correction 0.210185 Eh
Thermal correction to Energy 0.225140 Eh
Thermal correction to Enthalpy 0.226084 Eh
Thermal correction to Gibbs Free Energy 0.165988 Eh
Sum of electronic and zero-point Energies -781.173892 Eh
Sum of electronic and thermal Energies -781.158936 Eh
Sum of electronic and thermal Enthalpies -781.157992 Eh
Sum of electronic and thermal Free Energies -781.218088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3716 -0.2915 0.3852 1.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5373 -96.7418 -103.3157 4.1870 8.4305 -3.5090

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