GENERAL INFO

Title: 000212997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO4
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: -782.736549128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8193 -3.1852 0.0064 7.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3748 -98.8074 -93.8625 8.8964 0.5670 0.4240

JOB |

Energies

Energy Value Units
SCF Done: -782.736513751 Eh
Zero-point correction 0.247951 Eh
Thermal correction to Energy 0.264035 Eh
Thermal correction to Enthalpy 0.264979 Eh
Thermal correction to Gibbs Free Energy 0.204016 Eh
Sum of electronic and zero-point Energies -782.488563 Eh
Sum of electronic and thermal Energies -782.472479 Eh
Sum of electronic and thermal Enthalpies -782.471535 Eh
Sum of electronic and thermal Free Energies -782.532498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7430 3.1163 -1.2135 7.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3400 -97.3170 -94.7520 -7.9228 2.6077 1.8122

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