GENERAL INFO

Title: 000276816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174447
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: -1011.43113346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6293 2.4972 5.3674 5.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3970 -126.0871 -127.0365 1.2865 -12.8361 -0.0208

JOB |

Energies

Energy Value Units
SCF Done: -1011.43110308 Eh
Zero-point correction 0.296264 Eh
Thermal correction to Energy 0.317793 Eh
Thermal correction to Enthalpy 0.318737 Eh
Thermal correction to Gibbs Free Energy 0.239404 Eh
Sum of electronic and zero-point Energies -1011.134839 Eh
Sum of electronic and thermal Energies -1011.113310 Eh
Sum of electronic and thermal Enthalpies -1011.112366 Eh
Sum of electronic and thermal Free Energies -1011.191699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5414 -5.9270 -0.1338 5.9532

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0765 -126.1354 -126.3908 11.6358 6.5732 0.3202

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