GENERAL INFO

Title: 000274710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4
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: -953.549313420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1379 -1.1603 2.6213 6.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1089 -103.1592 -124.5714 12.1103 4.1413 -8.1584

JOB |

Energies

Energy Value Units
SCF Done: -953.549271534 Eh
Zero-point correction 0.304597 Eh
Thermal correction to Energy 0.324842 Eh
Thermal correction to Enthalpy 0.325786 Eh
Thermal correction to Gibbs Free Energy 0.253967 Eh
Sum of electronic and zero-point Energies -953.244674 Eh
Sum of electronic and thermal Energies -953.224430 Eh
Sum of electronic and thermal Enthalpies -953.223486 Eh
Sum of electronic and thermal Free Energies -953.295305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7173 -2.2737 -2.8333 6.7738

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8938 -105.8248 -125.2215 -13.8923 5.2327 6.3133

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