GENERAL INFO

Title: 000046520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 3
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: -802.265366176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0775 0.0860 -0.6445 2.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7767 -109.5468 -106.1415 5.0996 3.7104 2.3152

JOB |

Energies

Energy Value Units
SCF Done: -802.265364519 Eh
Zero-point correction 0.286983 Eh
Thermal correction to Energy 0.305390 Eh
Thermal correction to Enthalpy 0.306334 Eh
Thermal correction to Gibbs Free Energy 0.240506 Eh
Sum of electronic and zero-point Energies -801.978382 Eh
Sum of electronic and thermal Energies -801.959975 Eh
Sum of electronic and thermal Enthalpies -801.959030 Eh
Sum of electronic and thermal Free Energies -802.024858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0379 0.4809 -0.5956 2.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3855 -111.1760 -106.1332 3.2719 4.1358 1.3655

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