GENERAL INFO

Title: 000285028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO
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: -746.467275119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3428 -0.4130 0.0060 0.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5263 -87.7982 -111.6579 1.5992 -0.4751 0.4291

JOB |

Energies

Energy Value Units
SCF Done: -746.467273518 Eh
Zero-point correction 0.243357 Eh
Thermal correction to Energy 0.257993 Eh
Thermal correction to Enthalpy 0.258937 Eh
Thermal correction to Gibbs Free Energy 0.201301 Eh
Sum of electronic and zero-point Energies -746.223916 Eh
Sum of electronic and thermal Energies -746.209280 Eh
Sum of electronic and thermal Enthalpies -746.208336 Eh
Sum of electronic and thermal Free Energies -746.265972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3449 -0.4113 0.0051 0.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3917 -87.8060 -111.6771 1.6659 -0.0046 0.0082

Report data Creative Commons License
This HTML file Creative Commons License