GENERAL INFO

Title: 000004882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 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: -933.668960830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6001 4.7697 0.4551 4.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4440 -130.8709 -123.9477 -5.4331 -1.0076 1.3126

JOB |

Energies

Energy Value Units
SCF Done: -933.668944678 Eh
Zero-point correction 0.236207 Eh
Thermal correction to Energy 0.252661 Eh
Thermal correction to Enthalpy 0.253605 Eh
Thermal correction to Gibbs Free Energy 0.189963 Eh
Sum of electronic and zero-point Energies -933.432737 Eh
Sum of electronic and thermal Energies -933.416283 Eh
Sum of electronic and thermal Enthalpies -933.415339 Eh
Sum of electronic and thermal Free Energies -933.478981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6549 -4.7824 -0.1284 4.8287

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6102 -129.9863 -124.3691 -6.1863 0.2681 -2.1401

Report data Creative Commons License
This HTML file Creative Commons License