GENERAL INFO

Title: 000018356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 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: -778.959378823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5602 4.5094 0.0016 7.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0104 -96.4486 -98.2804 1.3400 -0.0067 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -778.959378614 Eh
Zero-point correction 0.167844 Eh
Thermal correction to Energy 0.180256 Eh
Thermal correction to Enthalpy 0.181201 Eh
Thermal correction to Gibbs Free Energy 0.128388 Eh
Sum of electronic and zero-point Energies -778.791535 Eh
Sum of electronic and thermal Energies -778.779122 Eh
Sum of electronic and thermal Enthalpies -778.778178 Eh
Sum of electronic and thermal Free Energies -778.830991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5562 -4.5153 0.0016 7.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9202 -96.3756 -98.2804 1.7590 0.0062 0.0008

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