GENERAL INFO

Title: 000201759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121610
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: -820.880416807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2282 2.0803 -2.0795 5.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5136 -92.2154 -103.5257 8.8655 0.6743 -3.2282

JOB |

Energies

Energy Value Units
SCF Done: -820.880384168 Eh
Zero-point correction 0.252230 Eh
Thermal correction to Energy 0.269152 Eh
Thermal correction to Enthalpy 0.270096 Eh
Thermal correction to Gibbs Free Energy 0.206045 Eh
Sum of electronic and zero-point Energies -820.628154 Eh
Sum of electronic and thermal Energies -820.611232 Eh
Sum of electronic and thermal Enthalpies -820.610288 Eh
Sum of electronic and thermal Free Energies -820.674339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2118 1.8679 2.3028 5.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0092 -93.2082 -103.8472 -7.4873 -0.2041 3.5397

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