GENERAL INFO

Title: 000080777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50422
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: -820.888237958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4227 -3.1979 -0.9610 3.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0254 -100.2638 -100.4830 6.7111 6.9978 -0.5133

JOB |

Energies

Energy Value Units
SCF Done: -820.888228326 Eh
Zero-point correction 0.251858 Eh
Thermal correction to Energy 0.269632 Eh
Thermal correction to Enthalpy 0.270576 Eh
Thermal correction to Gibbs Free Energy 0.204653 Eh
Sum of electronic and zero-point Energies -820.636370 Eh
Sum of electronic and thermal Energies -820.618596 Eh
Sum of electronic and thermal Enthalpies -820.617652 Eh
Sum of electronic and thermal Free Energies -820.683575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6536 3.2984 0.1456 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9445 -99.4684 -100.8179 -11.2059 -1.7405 -1.0111

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