GENERAL INFO

Title: 000031517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -820.906336797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1469 -1.1900 1.1827 2.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3185 -87.7267 -103.2290 -1.8407 6.2785 -0.9549

JOB |

Energies

Energy Value Units
SCF Done: -820.906346943 Eh
Zero-point correction 0.251380 Eh
Thermal correction to Energy 0.269224 Eh
Thermal correction to Enthalpy 0.270168 Eh
Thermal correction to Gibbs Free Energy 0.204865 Eh
Sum of electronic and zero-point Energies -820.654967 Eh
Sum of electronic and thermal Energies -820.637123 Eh
Sum of electronic and thermal Enthalpies -820.636179 Eh
Sum of electronic and thermal Free Energies -820.701482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3206 0.9799 -1.1946 2.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0206 -88.1734 -103.2111 0.2775 -6.2910 -0.1461

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