GENERAL INFO

Title: 000189497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1014.50156103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3339 4.9318 -0.3486 5.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6336 -121.8177 -140.2287 2.1446 -0.7554 -1.5842

JOB |

Energies

Energy Value Units
SCF Done: -1014.50155600 Eh
Zero-point correction 0.335900 Eh
Thermal correction to Energy 0.355758 Eh
Thermal correction to Enthalpy 0.356702 Eh
Thermal correction to Gibbs Free Energy 0.287992 Eh
Sum of electronic and zero-point Energies -1014.165656 Eh
Sum of electronic and thermal Energies -1014.145798 Eh
Sum of electronic and thermal Enthalpies -1014.144854 Eh
Sum of electronic and thermal Free Energies -1014.213565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2326 5.0054 0.2352 5.9631

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6333 -121.9204 -140.2029 -1.5531 -2.4094 1.0324

Report data Creative Commons License
This HTML file Creative Commons License