GENERAL INFO

Title: 000246356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151755
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: -1089.45434534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7202 -1.2214 0.1980 2.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5055 -141.6415 -139.8727 -4.7010 10.6983 1.4439

JOB |

Energies

Energy Value Units
SCF Done: -1089.45438138 Eh
Zero-point correction 0.324938 Eh
Thermal correction to Energy 0.345760 Eh
Thermal correction to Enthalpy 0.346704 Eh
Thermal correction to Gibbs Free Energy 0.274847 Eh
Sum of electronic and zero-point Energies -1089.129444 Eh
Sum of electronic and thermal Energies -1089.108622 Eh
Sum of electronic and thermal Enthalpies -1089.107677 Eh
Sum of electronic and thermal Free Energies -1089.179535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7715 1.1621 -0.0250 2.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9089 -142.2463 -140.5214 4.5820 -9.2815 1.8900

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