GENERAL INFO

Title: 000201814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 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: -782.818056227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8049 -1.7618 -0.6026 4.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9869 -84.7220 -98.7138 7.5337 -0.3628 -3.8837

JOB |

Energies

Energy Value Units
SCF Done: -782.818056633 Eh
Zero-point correction 0.246441 Eh
Thermal correction to Energy 0.263824 Eh
Thermal correction to Enthalpy 0.264768 Eh
Thermal correction to Gibbs Free Energy 0.199277 Eh
Sum of electronic and zero-point Energies -782.571615 Eh
Sum of electronic and thermal Energies -782.554233 Eh
Sum of electronic and thermal Enthalpies -782.553288 Eh
Sum of electronic and thermal Free Energies -782.618780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8476 -2.4356 -1.9742 4.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2231 -80.4671 -97.1900 7.1280 6.4337 2.4273

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