GENERAL INFO

Title: 000024149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: -996.106158050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7379 2.2503 -5.1690 5.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5597 -126.3822 -128.0315 8.4172 -22.6099 -1.4026

JOB |

Energies

Energy Value Units
SCF Done: -996.106086600 Eh
Zero-point correction 0.385640 Eh
Thermal correction to Energy 0.407981 Eh
Thermal correction to Enthalpy 0.408925 Eh
Thermal correction to Gibbs Free Energy 0.331339 Eh
Sum of electronic and zero-point Energies -995.720447 Eh
Sum of electronic and thermal Energies -995.698106 Eh
Sum of electronic and thermal Enthalpies -995.697162 Eh
Sum of electronic and thermal Free Energies -995.774748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6650 2.6292 -4.9971 5.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7607 -125.9105 -129.4086 10.0040 -21.3504 -1.2830

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