GENERAL INFO

Title: 000274352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N
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: -632.053116917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5322 -3.7566 0.1351 5.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4592 -96.9850 -91.5261 14.3307 -6.2483 -1.1123

JOB |

Energies

Energy Value Units
SCF Done: -632.053033995 Eh
Zero-point correction 0.209644 Eh
Thermal correction to Energy 0.222680 Eh
Thermal correction to Enthalpy 0.223624 Eh
Thermal correction to Gibbs Free Energy 0.169079 Eh
Sum of electronic and zero-point Energies -631.843390 Eh
Sum of electronic and thermal Energies -631.830354 Eh
Sum of electronic and thermal Enthalpies -631.829410 Eh
Sum of electronic and thermal Free Energies -631.883955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4089 -3.8581 -0.3184 5.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4709 -97.6761 -92.9899 -14.5777 -4.4219 -0.5752

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