GENERAL INFO

Title: 000238387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO2
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: -904.921721474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2242 1.4518 -1.7980 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1159 -118.1253 -126.3024 -20.2408 -2.8749 -2.6053

JOB |

Energies

Energy Value Units
SCF Done: -904.921709839 Eh
Zero-point correction 0.396029 Eh
Thermal correction to Energy 0.415393 Eh
Thermal correction to Enthalpy 0.416337 Eh
Thermal correction to Gibbs Free Energy 0.349922 Eh
Sum of electronic and zero-point Energies -904.525681 Eh
Sum of electronic and thermal Energies -904.506317 Eh
Sum of electronic and thermal Enthalpies -904.505373 Eh
Sum of electronic and thermal Free Energies -904.571788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2193 -1.4917 -1.7711 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1555 -118.4137 -126.3360 -20.4353 3.0265 2.5747

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