GENERAL INFO

Title: 000094302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 5
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: -1012.57626709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2592 -1.0528 -0.6810 2.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3147 -119.0780 -129.1073 18.1142 6.1453 -3.6421

JOB |

Energies

Energy Value Units
SCF Done: -1012.57626141 Eh
Zero-point correction 0.317702 Eh
Thermal correction to Energy 0.339623 Eh
Thermal correction to Enthalpy 0.340568 Eh
Thermal correction to Gibbs Free Energy 0.261857 Eh
Sum of electronic and zero-point Energies -1012.258560 Eh
Sum of electronic and thermal Energies -1012.236638 Eh
Sum of electronic and thermal Enthalpies -1012.235694 Eh
Sum of electronic and thermal Free Energies -1012.314404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2552 1.0534 0.6935 2.5839

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1402 -118.8455 -129.1367 -17.9501 -5.6050 -4.0521

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