GENERAL INFO

Title: 000271857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171709
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: -1089.47646074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6341 1.8384 0.0116 3.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5634 -139.6510 -140.3629 0.6197 6.8642 0.9993

JOB |

Energies

Energy Value Units
SCF Done: -1089.47648073 Eh
Zero-point correction 0.325496 Eh
Thermal correction to Energy 0.346633 Eh
Thermal correction to Enthalpy 0.347577 Eh
Thermal correction to Gibbs Free Energy 0.272262 Eh
Sum of electronic and zero-point Energies -1089.150984 Eh
Sum of electronic and thermal Energies -1089.129848 Eh
Sum of electronic and thermal Enthalpies -1089.128904 Eh
Sum of electronic and thermal Free Energies -1089.204219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6534 1.4809 1.0402 3.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3326 -138.8997 -141.0215 -4.9645 5.6749 -0.2585

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