GENERAL INFO

Title: 000003063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2186
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: -978.829631170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4227 0.6908 -1.3130 2.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3271 -128.5257 -124.8985 4.5287 2.8055 -7.6756

JOB |

Energies

Energy Value Units
SCF Done: -978.829426304 Eh
Zero-point correction 0.377963 Eh
Thermal correction to Energy 0.397212 Eh
Thermal correction to Enthalpy 0.398156 Eh
Thermal correction to Gibbs Free Energy 0.331604 Eh
Sum of electronic and zero-point Energies -978.451463 Eh
Sum of electronic and thermal Energies -978.432215 Eh
Sum of electronic and thermal Enthalpies -978.431271 Eh
Sum of electronic and thermal Free Energies -978.497822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3761 0.8631 -1.2943 2.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8857 -128.2074 -126.0116 4.5965 2.3528 -7.7267

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