GENERAL INFO

Title: 000136620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -704.146040317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8027 -1.3758 -0.0689 1.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1332 -98.6222 -88.7044 -6.6755 -0.2093 -0.4894

JOB |

Energies

Energy Value Units
SCF Done: -704.146040920 Eh
Zero-point correction 0.178119 Eh
Thermal correction to Energy 0.190790 Eh
Thermal correction to Enthalpy 0.191734 Eh
Thermal correction to Gibbs Free Energy 0.137769 Eh
Sum of electronic and zero-point Energies -703.967922 Eh
Sum of electronic and thermal Energies -703.955251 Eh
Sum of electronic and thermal Enthalpies -703.954306 Eh
Sum of electronic and thermal Free Energies -704.008272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7961 -1.3814 0.0069 1.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9950 -98.6684 -88.6805 7.0029 0.0308 -0.0034

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