GENERAL INFO

Title: 000025708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 8
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: -1238.03979217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3308 -0.7993 0.8140 1.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2815 -126.3150 -145.2026 12.4733 -0.0123 -8.7056

JOB |

Energies

Energy Value Units
SCF Done: -1238.03976256 Eh
Zero-point correction 0.332857 Eh
Thermal correction to Energy 0.356689 Eh
Thermal correction to Enthalpy 0.357633 Eh
Thermal correction to Gibbs Free Energy 0.278339 Eh
Sum of electronic and zero-point Energies -1237.706905 Eh
Sum of electronic and thermal Energies -1237.683074 Eh
Sum of electronic and thermal Enthalpies -1237.682130 Eh
Sum of electronic and thermal Free Energies -1237.761423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0192 -1.2696 0.6502 1.7532

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2243 -132.5232 -146.6576 10.2304 -2.4558 -7.2584

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