GENERAL INFO

Title: 000163159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -977.608241455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6779 4.1320 -1.1519 4.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0610 -135.1633 -126.1080 -11.2103 3.4376 -3.1540

JOB |

Energies

Energy Value Units
SCF Done: -977.608228712 Eh
Zero-point correction 0.354883 Eh
Thermal correction to Energy 0.373337 Eh
Thermal correction to Enthalpy 0.374281 Eh
Thermal correction to Gibbs Free Energy 0.310229 Eh
Sum of electronic and zero-point Energies -977.253345 Eh
Sum of electronic and thermal Energies -977.234891 Eh
Sum of electronic and thermal Enthalpies -977.233947 Eh
Sum of electronic and thermal Free Energies -977.298000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8517 -4.1194 -0.9049 4.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0664 -133.6413 -126.5480 -12.1909 -2.4025 3.8202

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