GENERAL INFO

Title: 000267861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO
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: -708.403189167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5370 -0.9731 -0.0043 1.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4310 -84.6019 -104.6041 2.5543 -0.2777 0.3640

JOB |

Energies

Energy Value Units
SCF Done: -708.403188510 Eh
Zero-point correction 0.236913 Eh
Thermal correction to Energy 0.250988 Eh
Thermal correction to Enthalpy 0.251933 Eh
Thermal correction to Gibbs Free Energy 0.195826 Eh
Sum of electronic and zero-point Energies -708.166275 Eh
Sum of electronic and thermal Energies -708.152200 Eh
Sum of electronic and thermal Enthalpies -708.151256 Eh
Sum of electronic and thermal Free Energies -708.207363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5407 0.9711 -0.0020 1.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2403 -84.6425 -104.6171 -2.7030 -0.0147 0.0038

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