GENERAL INFO

Title: 000297663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N
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: -786.736565767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0264 1.0129 -0.8819 1.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1375 -97.3016 -123.7407 -0.2491 -0.4545 -2.5977

JOB |

Energies

Energy Value Units
SCF Done: -786.736556289 Eh
Zero-point correction 0.281686 Eh
Thermal correction to Energy 0.297059 Eh
Thermal correction to Enthalpy 0.298003 Eh
Thermal correction to Gibbs Free Energy 0.239972 Eh
Sum of electronic and zero-point Energies -786.454870 Eh
Sum of electronic and thermal Energies -786.439498 Eh
Sum of electronic and thermal Enthalpies -786.438554 Eh
Sum of electronic and thermal Free Energies -786.496584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0353 -1.0073 0.8880 1.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1513 -97.3560 -123.6838 0.1446 0.6977 -2.7358

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