GENERAL INFO

Title: 000004085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1121.35169344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0316 -1.2375 3.9878 7.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4856 -112.7579 -132.3672 3.9841 -22.7793 6.3473

JOB |

Energies

Energy Value Units
SCF Done: -1121.35167562 Eh
Zero-point correction 0.269512 Eh
Thermal correction to Energy 0.289996 Eh
Thermal correction to Enthalpy 0.290941 Eh
Thermal correction to Gibbs Free Energy 0.219119 Eh
Sum of electronic and zero-point Energies -1121.082163 Eh
Sum of electronic and thermal Energies -1121.061679 Eh
Sum of electronic and thermal Enthalpies -1121.060735 Eh
Sum of electronic and thermal Free Energies -1121.132557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1807 -3.7072 -1.3685 7.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0459 -129.3360 -113.5774 -21.8798 -9.3493 -6.4745

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