GENERAL INFO

Title: 000107591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 N 1 O 3
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: -1126.32496599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2781 -2.3567 -0.0280 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7607 -137.5393 -158.1091 8.7489 0.2006 0.4276

JOB |

Energies

Energy Value Units
SCF Done: -1126.32496575 Eh
Zero-point correction 0.308384 Eh
Thermal correction to Energy 0.329256 Eh
Thermal correction to Enthalpy 0.330200 Eh
Thermal correction to Gibbs Free Energy 0.255465 Eh
Sum of electronic and zero-point Energies -1126.016582 Eh
Sum of electronic and thermal Energies -1125.995710 Eh
Sum of electronic and thermal Enthalpies -1125.994766 Eh
Sum of electronic and thermal Free Energies -1126.069500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2883 2.3470 0.0009 3.2779

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3065 -137.5637 -158.1178 8.5183 0.0223 -0.0032

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