GENERAL INFO

Title: 000010775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6389
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: -782.848967480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8880 -0.1631 0.0913 0.9075

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2190 -88.4460 -102.7071 4.5257 -2.1937 -6.5911

JOB |

Energies

Energy Value Units
SCF Done: -782.849004866 Eh
Zero-point correction 0.248403 Eh
Thermal correction to Energy 0.264980 Eh
Thermal correction to Enthalpy 0.265924 Eh
Thermal correction to Gibbs Free Energy 0.201901 Eh
Sum of electronic and zero-point Energies -782.600602 Eh
Sum of electronic and thermal Energies -782.584025 Eh
Sum of electronic and thermal Enthalpies -782.583081 Eh
Sum of electronic and thermal Free Energies -782.647104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8842 0.1480 -0.1426 0.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6484 -91.0849 -99.8987 -3.8393 3.6346 -8.7143

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