GENERAL INFO

Title: 000022722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 1
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: -708.472352515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6708 -3.6722 0.0125 4.0345

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0286 -94.0561 -104.4516 -8.1331 0.0446 0.0187

JOB |

Energies

Energy Value Units
SCF Done: -708.472342378 Eh
Zero-point correction 0.238068 Eh
Thermal correction to Energy 0.251276 Eh
Thermal correction to Enthalpy 0.252220 Eh
Thermal correction to Gibbs Free Energy 0.197859 Eh
Sum of electronic and zero-point Energies -708.234275 Eh
Sum of electronic and thermal Energies -708.221067 Eh
Sum of electronic and thermal Enthalpies -708.220122 Eh
Sum of electronic and thermal Free Energies -708.274483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6074 3.7003 0.0126 4.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7097 -93.5779 -104.4515 -8.1104 -0.0507 -0.0150

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