GENERAL INFO

Title: 000057078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 3
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: -940.775559151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7585 -1.4915 0.4117 3.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6963 -129.7435 -122.6251 -3.7475 -12.4871 -3.3877

JOB |

Energies

Energy Value Units
SCF Done: -940.775567170 Eh
Zero-point correction 0.369619 Eh
Thermal correction to Energy 0.389828 Eh
Thermal correction to Enthalpy 0.390772 Eh
Thermal correction to Gibbs Free Energy 0.319770 Eh
Sum of electronic and zero-point Energies -940.405948 Eh
Sum of electronic and thermal Energies -940.385739 Eh
Sum of electronic and thermal Enthalpies -940.384795 Eh
Sum of electronic and thermal Free Energies -940.455797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7508 -1.5306 0.3100 3.1632

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1236 -129.2218 -123.1971 -2.9967 -12.6787 -3.8194

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