GENERAL INFO

Title: 000220828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO3
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: -1089.46598029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4056 -0.7064 -3.5492 6.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0749 -140.6768 -140.6790 -8.6892 -2.0061 -3.0712

JOB |

Energies

Energy Value Units
SCF Done: -1089.46596682 Eh
Zero-point correction 0.324966 Eh
Thermal correction to Energy 0.346238 Eh
Thermal correction to Enthalpy 0.347182 Eh
Thermal correction to Gibbs Free Energy 0.271294 Eh
Sum of electronic and zero-point Energies -1089.141001 Eh
Sum of electronic and thermal Energies -1089.119729 Eh
Sum of electronic and thermal Enthalpies -1089.118785 Eh
Sum of electronic and thermal Free Energies -1089.194673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4033 2.5425 -2.5819 6.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1787 -144.2098 -138.6601 -6.2410 -1.3340 1.1188

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