GENERAL INFO

Title: 000248316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150653
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: -782.395247531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1485 1.8401 0.9951 2.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8738 -100.5973 -106.2809 11.6755 3.7707 4.5472

JOB |

Energies

Energy Value Units
SCF Done: -782.395217751 Eh
Zero-point correction 0.220895 Eh
Thermal correction to Energy 0.234874 Eh
Thermal correction to Enthalpy 0.235818 Eh
Thermal correction to Gibbs Free Energy 0.179928 Eh
Sum of electronic and zero-point Energies -782.174323 Eh
Sum of electronic and thermal Energies -782.160344 Eh
Sum of electronic and thermal Enthalpies -782.159399 Eh
Sum of electronic and thermal Free Energies -782.215290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1441 -2.0660 -0.3571 2.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9846 -98.1453 -108.4843 -12.2316 0.8088 1.5543

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