GENERAL INFO

Title: 000151866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 N 2 O 2
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: -1029.09233755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6450 -0.0748 2.5738 3.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8960 -120.5418 -138.1271 -0.8155 16.1840 3.9309

JOB |

Energies

Energy Value Units
SCF Done: -1029.09230633 Eh
Zero-point correction 0.284873 Eh
Thermal correction to Energy 0.304279 Eh
Thermal correction to Enthalpy 0.305223 Eh
Thermal correction to Gibbs Free Energy 0.235710 Eh
Sum of electronic and zero-point Energies -1028.807433 Eh
Sum of electronic and thermal Energies -1028.788028 Eh
Sum of electronic and thermal Enthalpies -1028.787084 Eh
Sum of electronic and thermal Free Energies -1028.856597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8977 -0.5035 2.2305 3.6913

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1030 -119.7669 -136.6588 -2.4763 -13.2699 1.0648

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