GENERAL INFO

Title: 000144350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -669.223420443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6866 3.5693 -0.0424 3.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6069 -86.3027 -98.2572 -11.7329 0.7293 -0.5880

JOB |

Energies

Energy Value Units
SCF Done: -669.223377312 Eh
Zero-point correction 0.211398 Eh
Thermal correction to Energy 0.223454 Eh
Thermal correction to Enthalpy 0.224398 Eh
Thermal correction to Gibbs Free Energy 0.173708 Eh
Sum of electronic and zero-point Energies -669.011979 Eh
Sum of electronic and thermal Energies -668.999923 Eh
Sum of electronic and thermal Enthalpies -668.998979 Eh
Sum of electronic and thermal Free Energies -669.049669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5982 -3.5853 -0.0117 3.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8852 -86.9314 -98.2856 -11.0737 -0.0410 -0.0201

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