GENERAL INFO

Title: 000157073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1 O 3
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: -1012.15112866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8503 1.6422 3.5075 3.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1300 -126.2250 -138.1263 12.0861 -4.2129 1.0441

JOB |

Energies

Energy Value Units
SCF Done: -1012.15107599 Eh
Zero-point correction 0.289037 Eh
Thermal correction to Energy 0.309397 Eh
Thermal correction to Enthalpy 0.310342 Eh
Thermal correction to Gibbs Free Energy 0.239054 Eh
Sum of electronic and zero-point Energies -1011.862039 Eh
Sum of electronic and thermal Energies -1011.841679 Eh
Sum of electronic and thermal Enthalpies -1011.840734 Eh
Sum of electronic and thermal Free Energies -1011.912022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4407 -1.7589 -3.5262 3.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3829 -119.8238 -137.7575 -15.0708 4.1155 0.5408

Report data Creative Commons License
This HTML file Creative Commons License