GENERAL INFO

Title: 000010213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -1256.46774579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 0.0461 -2.3135 2.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2009 -128.8127 -131.5091 -2.9423 -0.0601 0.0556

JOB |

Energies

Energy Value Units
SCF Done: -1256.46780996 Eh
Zero-point correction 0.364265 Eh
Thermal correction to Energy 0.389455 Eh
Thermal correction to Enthalpy 0.390399 Eh
Thermal correction to Gibbs Free Energy 0.306252 Eh
Sum of electronic and zero-point Energies -1256.103545 Eh
Sum of electronic and thermal Energies -1256.078355 Eh
Sum of electronic and thermal Enthalpies -1256.077411 Eh
Sum of electronic and thermal Free Energies -1256.161558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0078 2.3141 0.0025 2.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2890 -131.8636 -140.7200 -0.0115 -1.5768 -0.0175

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