GENERAL INFO

Title: 000264734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.389434990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0083 -6.6044 0.7328 6.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1182 -114.7129 -99.4429 -8.4609 1.4130 5.5837

JOB |

Energies

Energy Value Units
SCF Done: -782.389384317 Eh
Zero-point correction 0.220100 Eh
Thermal correction to Energy 0.234295 Eh
Thermal correction to Enthalpy 0.235239 Eh
Thermal correction to Gibbs Free Energy 0.176868 Eh
Sum of electronic and zero-point Energies -782.169284 Eh
Sum of electronic and thermal Energies -782.155090 Eh
Sum of electronic and thermal Enthalpies -782.154146 Eh
Sum of electronic and thermal Free Energies -782.212516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4129 5.9520 -1.0539 6.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3281 -111.5005 -97.7428 -10.9206 1.0286 -0.6470

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