GENERAL INFO

Title: 000077751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 2
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: -782.404911187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4155 -4.2264 -1.6676 7.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5958 -107.8531 -105.8161 3.0632 -0.3902 3.4560

JOB |

Energies

Energy Value Units
SCF Done: -782.404872655 Eh
Zero-point correction 0.220069 Eh
Thermal correction to Energy 0.234323 Eh
Thermal correction to Enthalpy 0.235267 Eh
Thermal correction to Gibbs Free Energy 0.178621 Eh
Sum of electronic and zero-point Energies -782.184804 Eh
Sum of electronic and thermal Energies -782.170550 Eh
Sum of electronic and thermal Enthalpies -782.169605 Eh
Sum of electronic and thermal Free Energies -782.226252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4479 -4.4615 0.6201 7.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2766 -104.1201 -109.2930 2.9662 -1.3146 3.2091

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