GENERAL INFO

Title: 000256218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2
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: -726.583957160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.9425 0.0007 0.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1048 -92.2369 -102.2844 -0.0218 2.6697 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -726.583955565 Eh
Zero-point correction 0.255592 Eh
Thermal correction to Energy 0.269912 Eh
Thermal correction to Enthalpy 0.270856 Eh
Thermal correction to Gibbs Free Energy 0.213477 Eh
Sum of electronic and zero-point Energies -726.328363 Eh
Sum of electronic and thermal Energies -726.314044 Eh
Sum of electronic and thermal Enthalpies -726.313100 Eh
Sum of electronic and thermal Free Energies -726.370478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.9423 -0.0006 0.9423

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9780 -92.1829 -102.4111 0.0056 2.6862 -0.0020

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