GENERAL INFO

Title: 000040570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25571
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: -782.734507154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7617 -1.9394 -2.0014 2.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6968 -79.7347 -96.0908 -4.7024 7.1012 -1.4935

JOB |

Energies

Energy Value Units
SCF Done: -782.734540991 Eh
Zero-point correction 0.244330 Eh
Thermal correction to Energy 0.262089 Eh
Thermal correction to Enthalpy 0.263033 Eh
Thermal correction to Gibbs Free Energy 0.198603 Eh
Sum of electronic and zero-point Energies -782.490211 Eh
Sum of electronic and thermal Energies -782.472452 Eh
Sum of electronic and thermal Enthalpies -782.471508 Eh
Sum of electronic and thermal Free Energies -782.535938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8209 2.0351 1.8787 2.8888

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6489 -80.4359 -97.5568 4.8008 -6.0617 -1.0587

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