GENERAL INFO

Title: 000145916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79010
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: -820.877396602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1524 4.0245 -0.8613 4.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3560 -80.4342 -104.2117 -4.5764 -1.3058 0.5166

JOB |

Energies

Energy Value Units
SCF Done: -820.877397421 Eh
Zero-point correction 0.254749 Eh
Thermal correction to Energy 0.271442 Eh
Thermal correction to Enthalpy 0.272386 Eh
Thermal correction to Gibbs Free Energy 0.210080 Eh
Sum of electronic and zero-point Energies -820.622648 Eh
Sum of electronic and thermal Energies -820.605955 Eh
Sum of electronic and thermal Enthalpies -820.605011 Eh
Sum of electronic and thermal Free Energies -820.667317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6251 4.1173 0.9608 4.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8663 -82.0816 -103.9542 7.5699 -1.1104 0.9910

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