GENERAL INFO

Title: 000085721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 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: -980.056975909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4466 1.6055 -1.4822 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8361 -126.4671 -133.2826 1.3506 -7.3091 2.2852

JOB |

Energies

Energy Value Units
SCF Done: -980.056881978 Eh
Zero-point correction 0.398042 Eh
Thermal correction to Energy 0.418020 Eh
Thermal correction to Enthalpy 0.418964 Eh
Thermal correction to Gibbs Free Energy 0.348726 Eh
Sum of electronic and zero-point Energies -979.658840 Eh
Sum of electronic and thermal Energies -979.638862 Eh
Sum of electronic and thermal Enthalpies -979.637918 Eh
Sum of electronic and thermal Free Energies -979.708156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4587 1.7656 -1.2557 4.0813

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2957 -127.2447 -132.6072 2.6494 -6.9760 3.2254

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