GENERAL INFO

Title: 000088702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 6
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: -972.343774611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9957 1.3227 1.8553 2.4866

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0368 -118.1264 -116.0295 1.0720 4.8993 9.9969

JOB |

Energies

Energy Value Units
SCF Done: -972.343803237 Eh
Zero-point correction 0.284322 Eh
Thermal correction to Energy 0.303638 Eh
Thermal correction to Enthalpy 0.304582 Eh
Thermal correction to Gibbs Free Energy 0.236467 Eh
Sum of electronic and zero-point Energies -972.059481 Eh
Sum of electronic and thermal Energies -972.040165 Eh
Sum of electronic and thermal Enthalpies -972.039221 Eh
Sum of electronic and thermal Free Energies -972.107336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8985 0.5761 2.2456 2.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9656 -124.5555 -109.9038 -4.2998 4.4195 5.9054

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