GENERAL INFO

Title: 000039627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 O 3
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: -1090.64401268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4539 -1.6029 1.8589 2.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4313 -143.1393 -144.5416 7.1213 -0.5110 3.2812

JOB |

Energies

Energy Value Units
SCF Done: -1090.64402358 Eh
Zero-point correction 0.348186 Eh
Thermal correction to Energy 0.367754 Eh
Thermal correction to Enthalpy 0.368699 Eh
Thermal correction to Gibbs Free Energy 0.299723 Eh
Sum of electronic and zero-point Energies -1090.295838 Eh
Sum of electronic and thermal Energies -1090.276269 Eh
Sum of electronic and thermal Enthalpies -1090.275325 Eh
Sum of electronic and thermal Free Energies -1090.344300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5088 1.5261 1.8800 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9072 -143.5589 -144.5818 6.3858 0.5371 -3.2866

Report data Creative Commons License
This HTML file Creative Commons License