GENERAL INFO

Title: 000214929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO3
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: -901.550389463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2572 -0.1834 1.7469 2.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7048 -121.9515 -120.9726 -7.0233 -11.8561 5.5380

JOB |

Energies

Energy Value Units
SCF Done: -901.550425849 Eh
Zero-point correction 0.336801 Eh
Thermal correction to Energy 0.356402 Eh
Thermal correction to Enthalpy 0.357346 Eh
Thermal correction to Gibbs Free Energy 0.289212 Eh
Sum of electronic and zero-point Energies -901.213625 Eh
Sum of electronic and thermal Energies -901.194024 Eh
Sum of electronic and thermal Enthalpies -901.193080 Eh
Sum of electronic and thermal Free Energies -901.261213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0073 -0.7809 1.7437 2.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0690 -125.8855 -121.4688 0.1990 -8.3426 2.7280

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