GENERAL INFO

Title: 000009669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 N 1 O 1
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: -868.989376940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0339 2.2129 -0.1771 2.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9307 -118.3918 -128.6854 -4.8543 -2.1445 0.0511

JOB |

Energies

Energy Value Units
SCF Done: -868.989414303 Eh
Zero-point correction 0.415177 Eh
Thermal correction to Energy 0.436320 Eh
Thermal correction to Enthalpy 0.437264 Eh
Thermal correction to Gibbs Free Energy 0.366070 Eh
Sum of electronic and zero-point Energies -868.574237 Eh
Sum of electronic and thermal Energies -868.553095 Eh
Sum of electronic and thermal Enthalpies -868.552151 Eh
Sum of electronic and thermal Free Energies -868.623344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1339 -2.1476 -0.3214 2.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3280 -117.9032 -128.7111 -4.7297 1.7085 0.7817

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