GENERAL INFO

Title: 000157569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94981
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: -820.794294064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7976 3.5681 0.5139 4.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7584 -106.0739 -102.9514 -11.4034 1.9270 -0.4616

JOB |

Energies

Energy Value Units
SCF Done: -820.794328037 Eh
Zero-point correction 0.254256 Eh
Thermal correction to Energy 0.269807 Eh
Thermal correction to Enthalpy 0.270751 Eh
Thermal correction to Gibbs Free Energy 0.211591 Eh
Sum of electronic and zero-point Energies -820.540072 Eh
Sum of electronic and thermal Energies -820.524521 Eh
Sum of electronic and thermal Enthalpies -820.523577 Eh
Sum of electronic and thermal Free Energies -820.582737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8895 -3.4818 -0.7323 4.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9404 -105.1724 -103.0248 12.6192 -1.2625 -0.8002

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