GENERAL INFO

Title: 000233371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138798
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: -1011.36926424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2668 3.6386 -2.3252 6.0705

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7168 -144.4501 -141.8372 1.3582 14.4974 15.2269

JOB |

Energies

Energy Value Units
SCF Done: -1011.36929313 Eh
Zero-point correction 0.295726 Eh
Thermal correction to Energy 0.316079 Eh
Thermal correction to Enthalpy 0.317023 Eh
Thermal correction to Gibbs Free Energy 0.245662 Eh
Sum of electronic and zero-point Energies -1011.073567 Eh
Sum of electronic and thermal Energies -1011.053214 Eh
Sum of electronic and thermal Enthalpies -1011.052270 Eh
Sum of electronic and thermal Free Energies -1011.123631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5899 2.0538 1.1803 6.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7339 -137.7434 -133.0480 30.8511 8.4155 -5.0440

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