GENERAL INFO

Title: 000159912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -952.538658618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3771 -0.3971 -2.2409 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7186 -125.3308 -114.0520 0.2491 8.5753 5.1504

JOB |

Energies

Energy Value Units
SCF Done: -952.538647542 Eh
Zero-point correction 0.297264 Eh
Thermal correction to Energy 0.316783 Eh
Thermal correction to Enthalpy 0.317727 Eh
Thermal correction to Gibbs Free Energy 0.248273 Eh
Sum of electronic and zero-point Energies -952.241384 Eh
Sum of electronic and thermal Energies -952.221864 Eh
Sum of electronic and thermal Enthalpies -952.220920 Eh
Sum of electronic and thermal Free Energies -952.290375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3909 0.4682 -2.1998 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8542 -125.0681 -114.4472 0.6034 -8.4003 -5.4643

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