GENERAL INFO

Title: 000289585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO5
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: -1011.34911639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6135 -2.2872 -2.2190 3.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4680 -125.2586 -126.7840 7.7621 -1.4125 3.2588

JOB |

Energies

Energy Value Units
SCF Done: -1011.34915791 Eh
Zero-point correction 0.297673 Eh
Thermal correction to Energy 0.316144 Eh
Thermal correction to Enthalpy 0.317089 Eh
Thermal correction to Gibbs Free Energy 0.250377 Eh
Sum of electronic and zero-point Energies -1011.051485 Eh
Sum of electronic and thermal Energies -1011.033013 Eh
Sum of electronic and thermal Enthalpies -1011.032069 Eh
Sum of electronic and thermal Free Energies -1011.098781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3821 -2.6776 -1.7921 3.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1913 -122.6284 -127.9493 8.4879 -2.1905 3.0762

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