GENERAL INFO

Title: 000005897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3987
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: -708.472799480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1064 3.1106 -0.0112 3.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3486 -91.0114 -104.4336 16.5156 -0.0482 0.0206

JOB |

Energies

Energy Value Units
SCF Done: -708.472801826 Eh
Zero-point correction 0.238041 Eh
Thermal correction to Energy 0.251264 Eh
Thermal correction to Enthalpy 0.252208 Eh
Thermal correction to Gibbs Free Energy 0.197811 Eh
Sum of electronic and zero-point Energies -708.234760 Eh
Sum of electronic and thermal Energies -708.221538 Eh
Sum of electronic and thermal Enthalpies -708.220593 Eh
Sum of electronic and thermal Free Energies -708.274991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1197 3.1058 0.0120 3.3015

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5254 -91.0414 -104.4336 -16.0489 -0.0572 -0.0106

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