GENERAL INFO

Title: 000010220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 4
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: -1130.06780987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9231 -3.1482 -1.1085 3.8520

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4426 -143.3980 -147.8617 4.5177 7.7489 -3.1594

JOB |

Energies

Energy Value Units
SCF Done: -1130.06774316 Eh
Zero-point correction 0.389583 Eh
Thermal correction to Energy 0.413187 Eh
Thermal correction to Enthalpy 0.414131 Eh
Thermal correction to Gibbs Free Energy 0.336962 Eh
Sum of electronic and zero-point Energies -1129.678161 Eh
Sum of electronic and thermal Energies -1129.654556 Eh
Sum of electronic and thermal Enthalpies -1129.653612 Eh
Sum of electronic and thermal Free Energies -1129.730781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8501 -3.3339 -0.5502 3.8523

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3502 -143.7988 -147.1705 6.5795 6.0376 -3.7589

Report data Creative Commons License
This HTML file Creative Commons License