GENERAL INFO

Title: 000268594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO5
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: -973.254631875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9108 -6.0474 -0.2943 6.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0277 -142.6931 -115.7515 1.9538 -1.1439 -5.9966

JOB |

Energies

Energy Value Units
SCF Done: -973.254642495 Eh
Zero-point correction 0.290020 Eh
Thermal correction to Energy 0.309580 Eh
Thermal correction to Enthalpy 0.310525 Eh
Thermal correction to Gibbs Free Energy 0.239628 Eh
Sum of electronic and zero-point Energies -972.964623 Eh
Sum of electronic and thermal Energies -972.945062 Eh
Sum of electronic and thermal Enthalpies -972.944118 Eh
Sum of electronic and thermal Free Energies -973.015015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1284 4.3217 0.3876 6.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9035 -131.2583 -116.4792 -22.8801 -4.4848 -6.2850

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