GENERAL INFO

Title: 000072618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -978.829281393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4687 -4.5071 -0.1991 4.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0542 -145.2043 -126.9074 -14.5207 4.0692 4.7413

JOB |

Energies

Energy Value Units
SCF Done: -978.829223744 Eh
Zero-point correction 0.376391 Eh
Thermal correction to Energy 0.396203 Eh
Thermal correction to Enthalpy 0.397147 Eh
Thermal correction to Gibbs Free Energy 0.329483 Eh
Sum of electronic and zero-point Energies -978.452833 Eh
Sum of electronic and thermal Energies -978.433020 Eh
Sum of electronic and thermal Enthalpies -978.432076 Eh
Sum of electronic and thermal Free Energies -978.499741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0486 -4.4296 -0.9742 4.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1300 -147.6825 -125.9264 -10.2424 -0.6391 2.4567

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