GENERAL INFO

Title: 000140677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72516
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: -706.189684728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0261 3.4722 -0.0461 4.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9310 -93.6050 -96.4958 10.7475 3.0583 -8.0006

JOB |

Energies

Energy Value Units
SCF Done: -706.189686723 Eh
Zero-point correction 0.206016 Eh
Thermal correction to Energy 0.219583 Eh
Thermal correction to Enthalpy 0.220527 Eh
Thermal correction to Gibbs Free Energy 0.164807 Eh
Sum of electronic and zero-point Energies -705.983671 Eh
Sum of electronic and thermal Energies -705.970104 Eh
Sum of electronic and thermal Enthalpies -705.969159 Eh
Sum of electronic and thermal Free Energies -706.024880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9379 -3.5471 -0.0550 4.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6517 -94.4707 -96.4530 10.5928 -2.8113 8.0740

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