GENERAL INFO

Title: 000108890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1128.16428056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5245 1.5795 -0.0007 1.6643

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6696 -190.7694 -149.3082 11.6940 -0.0287 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1128.16423111 Eh
Zero-point correction 0.334959 Eh
Thermal correction to Energy 0.358753 Eh
Thermal correction to Enthalpy 0.359697 Eh
Thermal correction to Gibbs Free Energy 0.280635 Eh
Sum of electronic and zero-point Energies -1127.829272 Eh
Sum of electronic and thermal Energies -1127.805478 Eh
Sum of electronic and thermal Enthalpies -1127.804534 Eh
Sum of electronic and thermal Free Energies -1127.883596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3575 -1.1766 0.0007 1.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5677 -188.6090 -149.3105 -5.5741 -0.0229 -0.0038

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