GENERAL INFO

Title: 000036415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23806
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: -706.194820106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7044 0.3051 -0.0003 5.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6664 -87.3258 -91.5102 -0.5512 0.0010 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -706.194823085 Eh
Zero-point correction 0.206235 Eh
Thermal correction to Energy 0.219036 Eh
Thermal correction to Enthalpy 0.219980 Eh
Thermal correction to Gibbs Free Energy 0.166048 Eh
Sum of electronic and zero-point Energies -705.988589 Eh
Sum of electronic and thermal Energies -705.975787 Eh
Sum of electronic and thermal Enthalpies -705.974843 Eh
Sum of electronic and thermal Free Energies -706.028775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7070 0.2537 -0.0006 5.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9275 -87.3547 -91.5102 -0.6359 0.0009 -0.0013

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