GENERAL INFO

Title: 000065120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 4
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: -798.906551503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8539 -2.5572 1.6163 5.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5834 -92.1221 -94.4207 -1.4471 10.9321 1.7583

JOB |

Energies

Energy Value Units
SCF Done: -798.906542259 Eh
Zero-point correction 0.237571 Eh
Thermal correction to Energy 0.253220 Eh
Thermal correction to Enthalpy 0.254164 Eh
Thermal correction to Gibbs Free Energy 0.193550 Eh
Sum of electronic and zero-point Energies -798.668971 Eh
Sum of electronic and thermal Energies -798.653322 Eh
Sum of electronic and thermal Enthalpies -798.652378 Eh
Sum of electronic and thermal Free Energies -798.712992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7522 2.1197 2.3743 5.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2649 -91.7701 -94.6900 1.4056 -9.5729 -1.6200

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