GENERAL INFO

Title: 000281104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17NO4
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: -1202.65207158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6222 -0.3520 -0.3483 1.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5491 -153.9625 -139.2260 -1.8900 -0.7537 10.6723

JOB |

Energies

Energy Value Units
SCF Done: -1202.65204176 Eh
Zero-point correction 0.333923 Eh
Thermal correction to Energy 0.357064 Eh
Thermal correction to Enthalpy 0.358008 Eh
Thermal correction to Gibbs Free Energy 0.279561 Eh
Sum of electronic and zero-point Energies -1202.318118 Eh
Sum of electronic and thermal Energies -1202.294978 Eh
Sum of electronic and thermal Enthalpies -1202.294034 Eh
Sum of electronic and thermal Free Energies -1202.372480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5981 -0.5658 -0.0690 1.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6105 -134.2315 -159.1437 1.9542 1.3175 -3.2003

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