GENERAL INFO

Title: 000055512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -780.143391010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6176 -4.0724 0.0009 6.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5259 -90.4426 -100.0068 -13.5532 0.0060 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -780.143398197 Eh
Zero-point correction 0.189353 Eh
Thermal correction to Energy 0.202737 Eh
Thermal correction to Enthalpy 0.203681 Eh
Thermal correction to Gibbs Free Energy 0.148960 Eh
Sum of electronic and zero-point Energies -779.954046 Eh
Sum of electronic and thermal Energies -779.940661 Eh
Sum of electronic and thermal Enthalpies -779.939717 Eh
Sum of electronic and thermal Free Energies -779.994438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5412 4.1757 0.0009 6.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7300 -90.8964 -100.0065 -13.2654 -0.0041 -0.0034

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