GENERAL INFO

Title: 000178920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104265
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: -782.855340170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8137 1.3533 -1.0000 2.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5844 -98.8472 -96.2969 13.7584 8.6347 3.5453

JOB |

Energies

Energy Value Units
SCF Done: -782.855250462 Eh
Zero-point correction 0.249431 Eh
Thermal correction to Energy 0.264497 Eh
Thermal correction to Enthalpy 0.265441 Eh
Thermal correction to Gibbs Free Energy 0.207316 Eh
Sum of electronic and zero-point Energies -782.605820 Eh
Sum of electronic and thermal Energies -782.590754 Eh
Sum of electronic and thermal Enthalpies -782.589809 Eh
Sum of electronic and thermal Free Energies -782.647934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8380 1.2521 1.0841 2.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0765 -98.6784 -96.5439 -14.1786 7.5747 -3.4553

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