GENERAL INFO

Title: 000235031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO3
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: -864.590485356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -0.3489 2.7025 2.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1534 -132.8769 -114.4972 -1.3207 0.4976 9.3917

JOB |

Energies

Energy Value Units
SCF Done: -864.590377637 Eh
Zero-point correction 0.350187 Eh
Thermal correction to Energy 0.370765 Eh
Thermal correction to Enthalpy 0.371709 Eh
Thermal correction to Gibbs Free Energy 0.301759 Eh
Sum of electronic and zero-point Energies -864.240191 Eh
Sum of electronic and thermal Energies -864.219613 Eh
Sum of electronic and thermal Enthalpies -864.218668 Eh
Sum of electronic and thermal Free Energies -864.288618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.3117 2.7073 2.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0810 -132.6988 -114.8755 0.0105 -0.0092 9.6671

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