GENERAL INFO

Title: 000124472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1011.43210620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8076 0.1926 0.9686 1.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2905 -124.1940 -128.6190 -11.8372 9.5125 -0.9633

JOB |

Energies

Energy Value Units
SCF Done: -1011.43212380 Eh
Zero-point correction 0.297971 Eh
Thermal correction to Energy 0.318254 Eh
Thermal correction to Enthalpy 0.319198 Eh
Thermal correction to Gibbs Free Energy 0.245741 Eh
Sum of electronic and zero-point Energies -1011.134153 Eh
Sum of electronic and thermal Energies -1011.113870 Eh
Sum of electronic and thermal Enthalpies -1011.112926 Eh
Sum of electronic and thermal Free Energies -1011.186383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8199 -0.0652 0.9752 1.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9675 -123.5539 -128.7281 -14.4848 6.5274 -0.0511

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