GENERAL INFO

Title: 000215684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO3
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: -902.736070897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8702 3.2149 -2.3083 4.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5952 -124.8683 -120.9836 6.3718 -7.3379 8.1374

JOB |

Energies

Energy Value Units
SCF Done: -902.736021525 Eh
Zero-point correction 0.364654 Eh
Thermal correction to Energy 0.384415 Eh
Thermal correction to Enthalpy 0.385359 Eh
Thermal correction to Gibbs Free Energy 0.313128 Eh
Sum of electronic and zero-point Energies -902.371367 Eh
Sum of electronic and thermal Energies -902.351606 Eh
Sum of electronic and thermal Enthalpies -902.350662 Eh
Sum of electronic and thermal Free Energies -902.422893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3007 3.7245 -0.0016 4.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6188 -127.3630 -114.9656 11.4666 -2.2888 1.3791

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