GENERAL INFO

Title: 000213912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128234
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: -746.443051311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2302 3.7392 1.1930 3.9316

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4499 -106.1170 -101.3545 3.1389 -1.1869 0.1263

JOB |

Energies

Energy Value Units
SCF Done: -746.443025883 Eh
Zero-point correction 0.244438 Eh
Thermal correction to Energy 0.257945 Eh
Thermal correction to Enthalpy 0.258889 Eh
Thermal correction to Gibbs Free Energy 0.202803 Eh
Sum of electronic and zero-point Energies -746.198588 Eh
Sum of electronic and thermal Energies -746.185081 Eh
Sum of electronic and thermal Enthalpies -746.184137 Eh
Sum of electronic and thermal Free Energies -746.240223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1310 -3.5204 1.7444 3.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2642 -106.1337 -101.5858 2.7899 0.6501 0.6910

Report data Creative Commons License
This HTML file Creative Commons License