GENERAL INFO

Title: 000037217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 5
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: -1165.95636650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2887 -1.4584 -0.5465 2.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1797 -144.9532 -147.9104 2.8425 2.4449 -0.8881

JOB |

Energies

Energy Value Units
SCF Done: -1165.95636271 Eh
Zero-point correction 0.365646 Eh
Thermal correction to Energy 0.387966 Eh
Thermal correction to Enthalpy 0.388910 Eh
Thermal correction to Gibbs Free Energy 0.311155 Eh
Sum of electronic and zero-point Energies -1165.590717 Eh
Sum of electronic and thermal Energies -1165.568397 Eh
Sum of electronic and thermal Enthalpies -1165.567453 Eh
Sum of electronic and thermal Free Energies -1165.645208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2803 -1.4962 0.4562 2.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6166 -145.1402 -147.8150 -2.5320 2.0984 1.1187

Report data Creative Commons License
This HTML file Creative Commons License