GENERAL INFO

Title: 000006872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 2
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: -706.280743570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5036 -2.9144 -2.1194 4.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0774 -87.7696 -95.5259 -3.2945 4.9726 -2.9980

JOB |

Energies

Energy Value Units
SCF Done: -706.280732746 Eh
Zero-point correction 0.207989 Eh
Thermal correction to Energy 0.221389 Eh
Thermal correction to Enthalpy 0.222333 Eh
Thermal correction to Gibbs Free Energy 0.166699 Eh
Sum of electronic and zero-point Energies -706.072744 Eh
Sum of electronic and thermal Energies -706.059344 Eh
Sum of electronic and thermal Enthalpies -706.058400 Eh
Sum of electronic and thermal Free Energies -706.114033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5515 -2.8407 2.1618 4.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2660 -87.4539 -95.6432 3.6850 4.7358 2.8580

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