GENERAL INFO

Title: 000215993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3
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: -786.136731673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1445 -0.3483 1.2412 1.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5598 -83.6225 -104.4515 -4.3937 1.5822 -2.8525

JOB |

Energies

Energy Value Units
SCF Done: -786.136774786 Eh
Zero-point correction 0.300788 Eh
Thermal correction to Energy 0.317955 Eh
Thermal correction to Enthalpy 0.318899 Eh
Thermal correction to Gibbs Free Energy 0.256097 Eh
Sum of electronic and zero-point Energies -785.835987 Eh
Sum of electronic and thermal Energies -785.818820 Eh
Sum of electronic and thermal Enthalpies -785.817876 Eh
Sum of electronic and thermal Free Energies -785.880678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1609 0.3564 1.2234 1.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3558 -83.7667 -104.7350 -4.8930 -1.3348 1.9110

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