GENERAL INFO

Title: 000121649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 O 5
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: -935.200274350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6721 -2.6242 -2.2656 4.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0257 -110.2709 -112.0195 10.3014 5.1098 -0.6565

JOB |

Energies

Energy Value Units
SCF Done: -935.200294244 Eh
Zero-point correction 0.284611 Eh
Thermal correction to Energy 0.304557 Eh
Thermal correction to Enthalpy 0.305501 Eh
Thermal correction to Gibbs Free Energy 0.234403 Eh
Sum of electronic and zero-point Energies -934.915683 Eh
Sum of electronic and thermal Energies -934.895737 Eh
Sum of electronic and thermal Enthalpies -934.894793 Eh
Sum of electronic and thermal Free Energies -934.965892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7186 2.5372 2.3090 4.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9851 -110.8889 -112.5100 -10.1802 -6.5011 -1.0227

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