GENERAL INFO

Title: 000078544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 N 1 O 4
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: -931.546247774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4260 -1.3440 -0.0017 1.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7203 -114.7104 -116.7403 -4.5183 -0.3508 0.0570

JOB |

Energies

Energy Value Units
SCF Done: -931.546243965 Eh
Zero-point correction 0.207510 Eh
Thermal correction to Energy 0.222886 Eh
Thermal correction to Enthalpy 0.223830 Eh
Thermal correction to Gibbs Free Energy 0.164818 Eh
Sum of electronic and zero-point Energies -931.338734 Eh
Sum of electronic and thermal Energies -931.323358 Eh
Sum of electronic and thermal Enthalpies -931.322414 Eh
Sum of electronic and thermal Free Energies -931.381426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4180 1.3465 0.0052 1.4099

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8657 -114.6475 -116.7444 4.5338 0.0445 -0.0093

Report data Creative Commons License
This HTML file Creative Commons License