GENERAL INFO

Title: 000134601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -1028.66569481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4562 2.0025 1.2527 2.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1105 -104.9264 -129.7304 -2.6807 2.5161 -2.5303

JOB |

Energies

Energy Value Units
SCF Done: -1028.66576679 Eh
Zero-point correction 0.307830 Eh
Thermal correction to Energy 0.328795 Eh
Thermal correction to Enthalpy 0.329739 Eh
Thermal correction to Gibbs Free Energy 0.255609 Eh
Sum of electronic and zero-point Energies -1028.357936 Eh
Sum of electronic and thermal Energies -1028.336972 Eh
Sum of electronic and thermal Enthalpies -1028.336027 Eh
Sum of electronic and thermal Free Energies -1028.410158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7141 1.8551 -1.1483 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2406 -106.1525 -129.4577 4.1441 3.1642 3.5120

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