GENERAL INFO

Title: 000288069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO5
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: -972.193172283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3835 -1.4643 3.5216 3.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0165 -113.4653 -120.5847 -14.3880 -2.9100 2.2475

JOB |

Energies

Energy Value Units
SCF Done: -972.193256587 Eh
Zero-point correction 0.271771 Eh
Thermal correction to Energy 0.289808 Eh
Thermal correction to Enthalpy 0.290752 Eh
Thermal correction to Gibbs Free Energy 0.223364 Eh
Sum of electronic and zero-point Energies -971.921485 Eh
Sum of electronic and thermal Energies -971.903448 Eh
Sum of electronic and thermal Enthalpies -971.902504 Eh
Sum of electronic and thermal Free Energies -971.969892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1732 1.4962 -3.5252 3.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0205 -117.7345 -120.7412 12.1112 2.5819 2.0585

Report data Creative Commons License
This HTML file Creative Commons License