GENERAL INFO

Title: 000080146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50856
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: -708.447571115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5601 -3.0027 0.7446 4.0156

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6643 -98.7679 -93.1537 7.8843 -3.1891 7.9148

JOB |

Energies

Energy Value Units
SCF Done: -708.447522736 Eh
Zero-point correction 0.239930 Eh
Thermal correction to Energy 0.253109 Eh
Thermal correction to Enthalpy 0.254053 Eh
Thermal correction to Gibbs Free Energy 0.199890 Eh
Sum of electronic and zero-point Energies -708.207593 Eh
Sum of electronic and thermal Energies -708.194414 Eh
Sum of electronic and thermal Enthalpies -708.193470 Eh
Sum of electronic and thermal Free Energies -708.247633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6106 -2.8886 -0.9821 4.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9159 -97.3703 -94.2711 -7.5296 -3.8858 -8.2471

Report data Creative Commons License
This HTML file Creative Commons License