GENERAL INFO

Title: 000124862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 1 O 1
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: -783.407687589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8217 -2.6532 -0.0014 3.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2514 -87.8503 -116.3366 11.8748 0.0066 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -783.407651297 Eh
Zero-point correction 0.230368 Eh
Thermal correction to Energy 0.243770 Eh
Thermal correction to Enthalpy 0.244715 Eh
Thermal correction to Gibbs Free Energy 0.190343 Eh
Sum of electronic and zero-point Energies -783.177283 Eh
Sum of electronic and thermal Energies -783.163881 Eh
Sum of electronic and thermal Enthalpies -783.162937 Eh
Sum of electronic and thermal Free Energies -783.217309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7745 -2.7026 0.0014 3.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3307 -88.3693 -116.3361 -12.1746 0.0068 -0.0020

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