GENERAL INFO

Title: 000044504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -1130.30951197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1241 4.9451 -3.6174 8.6628

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2947 -134.8296 -137.1423 15.5587 -10.4286 -1.1138

JOB |

Energies

Energy Value Units
SCF Done: -1130.30945897 Eh
Zero-point correction 0.400923 Eh
Thermal correction to Energy 0.427082 Eh
Thermal correction to Enthalpy 0.428026 Eh
Thermal correction to Gibbs Free Energy 0.340978 Eh
Sum of electronic and zero-point Energies -1129.908536 Eh
Sum of electronic and thermal Energies -1129.882377 Eh
Sum of electronic and thermal Enthalpies -1129.881433 Eh
Sum of electronic and thermal Free Energies -1129.968481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0699 -1.6297 5.9622 8.6630

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5294 -138.8505 -133.3014 -9.5856 17.1488 1.2879

Report data Creative Commons License
This HTML file Creative Commons License