GENERAL INFO

Title: 000151998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -896.513019897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0197 3.1639 -0.0008 6.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0552 -107.0973 -126.2249 15.7325 -0.0045 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -896.513002694 Eh
Zero-point correction 0.239058 Eh
Thermal correction to Energy 0.254066 Eh
Thermal correction to Enthalpy 0.255010 Eh
Thermal correction to Gibbs Free Energy 0.196410 Eh
Sum of electronic and zero-point Energies -896.273945 Eh
Sum of electronic and thermal Energies -896.258937 Eh
Sum of electronic and thermal Enthalpies -896.257993 Eh
Sum of electronic and thermal Free Energies -896.316593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0583 3.0893 0.0008 6.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5344 -106.5557 -126.2243 -15.0086 -0.0046 -0.0023

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