GENERAL INFO

Title: 000049299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29822
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: -802.264727481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3308 0.7446 0.0628 0.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3797 -106.0325 -113.2987 -6.5937 0.5954 0.2032

JOB |

Energies

Energy Value Units
SCF Done: -802.264765993 Eh
Zero-point correction 0.287236 Eh
Thermal correction to Energy 0.305514 Eh
Thermal correction to Enthalpy 0.306458 Eh
Thermal correction to Gibbs Free Energy 0.240019 Eh
Sum of electronic and zero-point Energies -801.977530 Eh
Sum of electronic and thermal Energies -801.959252 Eh
Sum of electronic and thermal Enthalpies -801.958308 Eh
Sum of electronic and thermal Free Energies -802.024747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3165 0.7474 -0.0945 0.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2210 -106.2752 -113.2592 6.5380 0.6320 -0.3297

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