GENERAL INFO

Title: 000036345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 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: -993.473495127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6391 -2.1063 2.2791 3.5096

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7456 -125.1307 -132.5710 16.1036 -7.3175 6.3043

JOB |

Energies

Energy Value Units
SCF Done: -993.473573429 Eh
Zero-point correction 0.324605 Eh
Thermal correction to Energy 0.345331 Eh
Thermal correction to Enthalpy 0.346276 Eh
Thermal correction to Gibbs Free Energy 0.272503 Eh
Sum of electronic and zero-point Energies -993.148969 Eh
Sum of electronic and thermal Energies -993.128242 Eh
Sum of electronic and thermal Enthalpies -993.127298 Eh
Sum of electronic and thermal Free Energies -993.201070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6820 -1.8949 2.4288 3.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1857 -124.5588 -133.2527 15.1794 -8.7155 5.1300

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