GENERAL INFO

Title: 000243143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO4
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: -781.578966176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1769 -0.6583 0.8916 1.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4176 -95.0017 -88.2846 -6.2641 -3.4417 -2.3553

JOB |

Energies

Energy Value Units
SCF Done: -781.578980588 Eh
Zero-point correction 0.223702 Eh
Thermal correction to Energy 0.239904 Eh
Thermal correction to Enthalpy 0.240848 Eh
Thermal correction to Gibbs Free Energy 0.177272 Eh
Sum of electronic and zero-point Energies -781.355278 Eh
Sum of electronic and thermal Energies -781.339076 Eh
Sum of electronic and thermal Enthalpies -781.338132 Eh
Sum of electronic and thermal Free Energies -781.401709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0377 1.0522 0.6551 1.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4527 -91.1359 -89.5560 -6.4534 5.8907 2.5884

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