GENERAL INFO

Title: 000091258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1 O 2
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: -1014.30151297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1539 -1.1150 0.3383 5.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3256 -128.2407 -138.7777 8.8828 -2.6867 3.8368

JOB |

Energies

Energy Value Units
SCF Done: -1014.30155737 Eh
Zero-point correction 0.319947 Eh
Thermal correction to Energy 0.340231 Eh
Thermal correction to Enthalpy 0.341175 Eh
Thermal correction to Gibbs Free Energy 0.268655 Eh
Sum of electronic and zero-point Energies -1013.981611 Eh
Sum of electronic and thermal Energies -1013.961326 Eh
Sum of electronic and thermal Enthalpies -1013.960382 Eh
Sum of electronic and thermal Free Energies -1014.032902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1607 1.0236 0.4882 5.2839

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3206 -127.2811 -139.6495 8.2135 3.9240 -2.1415

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