GENERAL INFO

Title: 000103681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1054.93350062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1921 -1.5421 0.4487 3.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3599 -132.3683 -142.6270 3.1310 4.6370 0.0799

JOB |

Energies

Energy Value Units
SCF Done: -1054.93341025 Eh
Zero-point correction 0.387331 Eh
Thermal correction to Energy 0.409111 Eh
Thermal correction to Enthalpy 0.410055 Eh
Thermal correction to Gibbs Free Energy 0.334223 Eh
Sum of electronic and zero-point Energies -1054.546079 Eh
Sum of electronic and thermal Energies -1054.524299 Eh
Sum of electronic and thermal Enthalpies -1054.523355 Eh
Sum of electronic and thermal Free Energies -1054.599187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0670 -1.7815 -0.4289 3.5727

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3318 -133.0410 -142.6173 -3.1469 4.6198 0.1973

Report data Creative Commons License
This HTML file Creative Commons License