GENERAL INFO

Title: 000048113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30688
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: -708.464610781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 1.9570 2.5283 3.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0206 -77.6225 -104.7373 0.1121 -0.0005 11.3729

JOB |

Energies

Energy Value Units
SCF Done: -708.464597701 Eh
Zero-point correction 0.239486 Eh
Thermal correction to Energy 0.252157 Eh
Thermal correction to Enthalpy 0.253101 Eh
Thermal correction to Gibbs Free Energy 0.200512 Eh
Sum of electronic and zero-point Energies -708.225112 Eh
Sum of electronic and thermal Energies -708.212441 Eh
Sum of electronic and thermal Enthalpies -708.211497 Eh
Sum of electronic and thermal Free Energies -708.264085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0277 1.9126 -2.5620 3.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0212 -78.2106 -104.2733 -0.0970 -0.0158 -11.7383

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