GENERAL INFO

Title: 000097474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -783.609788071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1790 1.0968 -0.2192 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1563 -93.2705 -105.9700 -3.3169 -3.3226 1.8663

JOB |

Energies

Energy Value Units
SCF Done: -783.609779182 Eh
Zero-point correction 0.241569 Eh
Thermal correction to Energy 0.257117 Eh
Thermal correction to Enthalpy 0.258061 Eh
Thermal correction to Gibbs Free Energy 0.196781 Eh
Sum of electronic and zero-point Energies -783.368210 Eh
Sum of electronic and thermal Energies -783.352662 Eh
Sum of electronic and thermal Enthalpies -783.351718 Eh
Sum of electronic and thermal Free Energies -783.412998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2196 0.9405 -0.1599 4.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2503 -93.5593 -105.7722 -3.9829 -3.2787 2.1206

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