GENERAL INFO

Title: 000276819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO4
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: -977.924751108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0839 -0.9502 0.8894 1.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8763 -127.4852 -120.8240 0.7407 8.0382 8.7836

JOB |

Energies

Energy Value Units
SCF Done: -977.924731732 Eh
Zero-point correction 0.363247 Eh
Thermal correction to Energy 0.385228 Eh
Thermal correction to Enthalpy 0.386173 Eh
Thermal correction to Gibbs Free Energy 0.310518 Eh
Sum of electronic and zero-point Energies -977.561485 Eh
Sum of electronic and thermal Energies -977.539503 Eh
Sum of electronic and thermal Enthalpies -977.538559 Eh
Sum of electronic and thermal Free Energies -977.614213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 -0.5600 1.1780 1.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0256 -120.0429 -128.1831 4.5724 6.1214 9.0195

Report data Creative Commons License
This HTML file Creative Commons License