GENERAL INFO

Title: 000008693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -860.154762609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2352 2.3069 0.0010 2.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5326 -108.9589 -105.0901 -2.5791 0.0025 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -860.154762874 Eh
Zero-point correction 0.279940 Eh
Thermal correction to Energy 0.298503 Eh
Thermal correction to Enthalpy 0.299447 Eh
Thermal correction to Gibbs Free Energy 0.230124 Eh
Sum of electronic and zero-point Energies -859.874823 Eh
Sum of electronic and thermal Energies -859.856260 Eh
Sum of electronic and thermal Enthalpies -859.855315 Eh
Sum of electronic and thermal Free Energies -859.924639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2312 2.3090 0.0004 2.6168

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5565 -109.6343 -105.0901 -2.4250 0.0168 0.0090

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