GENERAL INFO

Title: 000286302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4
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: -860.170009176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4186 1.5890 1.3998 2.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6972 -106.6499 -107.7729 -14.9020 -4.3242 8.3421

JOB |

Energies

Energy Value Units
SCF Done: -860.169971566 Eh
Zero-point correction 0.280874 Eh
Thermal correction to Energy 0.299476 Eh
Thermal correction to Enthalpy 0.300420 Eh
Thermal correction to Gibbs Free Energy 0.232604 Eh
Sum of electronic and zero-point Energies -859.889098 Eh
Sum of electronic and thermal Energies -859.870496 Eh
Sum of electronic and thermal Enthalpies -859.869552 Eh
Sum of electronic and thermal Free Energies -859.937368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6237 1.4765 -1.4455 2.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0362 -106.9205 -111.5543 -6.1799 11.4639 -7.4757

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