GENERAL INFO

Title: 000145249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 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: -1127.45589740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1199 -0.9944 -2.7012 2.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7953 -142.5072 -146.9326 12.6645 8.9102 2.9919

JOB |

Energies

Energy Value Units
SCF Done: -1127.45586651 Eh
Zero-point correction 0.327655 Eh
Thermal correction to Energy 0.350495 Eh
Thermal correction to Enthalpy 0.351439 Eh
Thermal correction to Gibbs Free Energy 0.271471 Eh
Sum of electronic and zero-point Energies -1127.128212 Eh
Sum of electronic and thermal Energies -1127.105371 Eh
Sum of electronic and thermal Enthalpies -1127.104427 Eh
Sum of electronic and thermal Free Energies -1127.184396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1310 0.4775 2.8382 2.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2024 -143.1992 -146.1744 -11.5720 -10.5643 3.6958

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