GENERAL INFO

Title: 000048263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1015.48817320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9196 0.4718 -0.0578 1.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8090 -132.0492 -136.1943 4.2305 -5.0742 2.6638

JOB |

Energies

Energy Value Units
SCF Done: -1015.48803766 Eh
Zero-point correction 0.342926 Eh
Thermal correction to Energy 0.362923 Eh
Thermal correction to Enthalpy 0.363867 Eh
Thermal correction to Gibbs Free Energy 0.289475 Eh
Sum of electronic and zero-point Energies -1015.145111 Eh
Sum of electronic and thermal Energies -1015.125115 Eh
Sum of electronic and thermal Enthalpies -1015.124171 Eh
Sum of electronic and thermal Free Energies -1015.198563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6748 1.0503 -0.0443 1.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4108 -129.4796 -133.4376 8.2041 -4.8801 1.4668

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