GENERAL INFO

Title: 000206197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124221
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: -1011.38478306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0098 -0.1998 0.8734 0.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9541 -105.9632 -103.8979 -0.0289 0.0633 -12.6736

JOB |

Energies

Energy Value Units
SCF Done: -1011.38478196 Eh
Zero-point correction 0.294574 Eh
Thermal correction to Energy 0.315975 Eh
Thermal correction to Enthalpy 0.316919 Eh
Thermal correction to Gibbs Free Energy 0.239372 Eh
Sum of electronic and zero-point Energies -1011.090208 Eh
Sum of electronic and thermal Energies -1011.068807 Eh
Sum of electronic and thermal Enthalpies -1011.067863 Eh
Sum of electronic and thermal Free Energies -1011.145410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0091 0.5743 0.6879 0.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9518 -95.4086 -114.3327 -0.0932 -0.0532 8.3180

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