GENERAL INFO

Title: 000163926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100787
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: -706.247340599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8873 -1.5694 -0.1527 2.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5051 -79.9236 -96.9963 8.3848 0.1278 -0.0286

JOB |

Energies

Energy Value Units
SCF Done: -706.247351323 Eh
Zero-point correction 0.208353 Eh
Thermal correction to Energy 0.221173 Eh
Thermal correction to Enthalpy 0.222117 Eh
Thermal correction to Gibbs Free Energy 0.169393 Eh
Sum of electronic and zero-point Energies -706.038998 Eh
Sum of electronic and thermal Energies -706.026178 Eh
Sum of electronic and thermal Enthalpies -706.025234 Eh
Sum of electronic and thermal Free Energies -706.077958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8997 -1.5565 -0.1302 2.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9406 -79.9820 -97.0010 8.7642 0.2484 -0.1161

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