GENERAL INFO

Title: 000039847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1052.99632490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1250 -2.4383 -4.0843 4.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7237 -110.6116 -127.1348 1.7338 3.3563 1.6173

JOB |

Energies

Energy Value Units
SCF Done: -1052.99634492 Eh
Zero-point correction 0.369034 Eh
Thermal correction to Energy 0.392840 Eh
Thermal correction to Enthalpy 0.393784 Eh
Thermal correction to Gibbs Free Energy 0.313642 Eh
Sum of electronic and zero-point Energies -1052.627310 Eh
Sum of electronic and thermal Energies -1052.603505 Eh
Sum of electronic and thermal Enthalpies -1052.602561 Eh
Sum of electronic and thermal Free Energies -1052.682703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5316 3.4579 3.4140 4.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6883 -112.8602 -129.1155 -9.5254 -2.6794 -3.5962

Report data Creative Commons License
This HTML file Creative Commons License