GENERAL INFO

Title: 000256448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N
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: -824.762223815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4526 0.8652 -1.2245 2.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9618 -112.0548 -126.7815 1.4595 -1.5930 -5.1430

JOB |

Energies

Energy Value Units
SCF Done: -824.762191671 Eh
Zero-point correction 0.284464 Eh
Thermal correction to Energy 0.301035 Eh
Thermal correction to Enthalpy 0.301980 Eh
Thermal correction to Gibbs Free Energy 0.238903 Eh
Sum of electronic and zero-point Energies -824.477728 Eh
Sum of electronic and thermal Energies -824.461156 Eh
Sum of electronic and thermal Enthalpies -824.460212 Eh
Sum of electronic and thermal Free Energies -824.523289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2128 1.4142 0.9420 2.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2111 -109.5878 -128.2390 -4.1231 -1.8530 0.3457

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