GENERAL INFO

Title: 000186945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112065
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: -1015.52338253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7224 0.3016 -0.4386 2.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4504 -146.1077 -135.7076 -6.3131 1.2067 -5.7631

JOB |

Energies

Energy Value Units
SCF Done: -1015.52329012 Eh
Zero-point correction 0.344430 Eh
Thermal correction to Energy 0.364634 Eh
Thermal correction to Enthalpy 0.365578 Eh
Thermal correction to Gibbs Free Energy 0.292424 Eh
Sum of electronic and zero-point Energies -1015.178860 Eh
Sum of electronic and thermal Energies -1015.158656 Eh
Sum of electronic and thermal Enthalpies -1015.157712 Eh
Sum of electronic and thermal Free Energies -1015.230866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7243 -0.1813 0.4885 2.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6292 -147.5691 -134.6607 1.9863 4.3227 -4.6416

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