GENERAL INFO

Title: 000271260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO3
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: -1127.52524270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6755 2.0778 -4.2152 7.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8688 -149.6813 -144.2561 -16.5813 19.1086 9.5800

JOB |

Energies

Energy Value Units
SCF Done: -1127.52525068 Eh
Zero-point correction 0.330890 Eh
Thermal correction to Energy 0.352839 Eh
Thermal correction to Enthalpy 0.353783 Eh
Thermal correction to Gibbs Free Energy 0.275485 Eh
Sum of electronic and zero-point Energies -1127.194361 Eh
Sum of electronic and thermal Energies -1127.172412 Eh
Sum of electronic and thermal Enthalpies -1127.171468 Eh
Sum of electronic and thermal Free Energies -1127.249766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6866 -3.4826 4.4962 7.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6731 -138.0664 -159.7756 -5.2781 15.5409 5.2913

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