GENERAL INFO

Title: 000163688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100911
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: -1127.55645967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3082 1.2125 1.2034 4.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6671 -155.0315 -154.3658 -2.3578 2.9562 -0.3883

JOB |

Energies

Energy Value Units
SCF Done: -1127.55644847 Eh
Zero-point correction 0.330857 Eh
Thermal correction to Energy 0.352722 Eh
Thermal correction to Enthalpy 0.353666 Eh
Thermal correction to Gibbs Free Energy 0.277147 Eh
Sum of electronic and zero-point Energies -1127.225591 Eh
Sum of electronic and thermal Energies -1127.203727 Eh
Sum of electronic and thermal Enthalpies -1127.202783 Eh
Sum of electronic and thermal Free Energies -1127.279301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3107 -1.1527 1.2517 4.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0743 -154.9250 -154.4088 -2.3242 -2.5923 0.3529

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