GENERAL INFO

Title: 000199286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 3 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: -937.887986589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1275 -0.1548 0.1751 3.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3112 -126.6395 -131.6565 4.6852 -12.0475 1.4719

JOB |

Energies

Energy Value Units
SCF Done: -937.887945702 Eh
Zero-point correction 0.377341 Eh
Thermal correction to Energy 0.397769 Eh
Thermal correction to Enthalpy 0.398713 Eh
Thermal correction to Gibbs Free Energy 0.325312 Eh
Sum of electronic and zero-point Energies -937.510604 Eh
Sum of electronic and thermal Energies -937.490177 Eh
Sum of electronic and thermal Enthalpies -937.489233 Eh
Sum of electronic and thermal Free Energies -937.562634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1274 0.2001 -0.1226 3.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9669 -127.1334 -131.2837 -6.4237 11.0851 2.1514

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