GENERAL INFO

Title: 000085457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -1110.21485675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3394 0.2321 -0.6444 1.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8199 -148.4370 -149.9318 -12.3381 -14.3802 3.0829

JOB |

Energies

Energy Value Units
SCF Done: -1110.21481563 Eh
Zero-point correction 0.398166 Eh
Thermal correction to Energy 0.423657 Eh
Thermal correction to Enthalpy 0.424601 Eh
Thermal correction to Gibbs Free Energy 0.336933 Eh
Sum of electronic and zero-point Energies -1109.816649 Eh
Sum of electronic and thermal Energies -1109.791159 Eh
Sum of electronic and thermal Enthalpies -1109.790214 Eh
Sum of electronic and thermal Free Energies -1109.877883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3618 -0.4293 0.4724 1.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8380 -146.3247 -151.6486 19.5743 1.6553 1.7487

Report data Creative Commons License
This HTML file Creative Commons License