GENERAL INFO

Title: 000114128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -895.579106518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3841 1.1561 0.9204 1.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5899 -106.2411 -114.5384 -1.8071 4.5248 -4.4078

JOB |

Energies

Energy Value Units
SCF Done: -895.579098216 Eh
Zero-point correction 0.228528 Eh
Thermal correction to Energy 0.244405 Eh
Thermal correction to Enthalpy 0.245350 Eh
Thermal correction to Gibbs Free Energy 0.183349 Eh
Sum of electronic and zero-point Energies -895.350570 Eh
Sum of electronic and thermal Energies -895.334693 Eh
Sum of electronic and thermal Enthalpies -895.333749 Eh
Sum of electronic and thermal Free Energies -895.395749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4329 0.8496 -1.1927 1.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3313 -104.7468 -116.1009 0.4928 3.6114 1.3435

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