GENERAL INFO

Title: 000291738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181647
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: -972.151051923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 -3.0950 2.7606 4.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3393 -116.8282 -117.9395 3.7534 -5.1346 4.6889

JOB |

Energies

Energy Value Units
SCF Done: -972.151075207 Eh
Zero-point correction 0.271656 Eh
Thermal correction to Energy 0.289714 Eh
Thermal correction to Enthalpy 0.290659 Eh
Thermal correction to Gibbs Free Energy 0.222335 Eh
Sum of electronic and zero-point Energies -971.879419 Eh
Sum of electronic and thermal Energies -971.861361 Eh
Sum of electronic and thermal Enthalpies -971.860417 Eh
Sum of electronic and thermal Free Energies -971.928740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6085 3.4016 -2.2944 4.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7707 -116.9904 -114.6622 -5.7724 6.0963 2.9326

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