GENERAL INFO

Title: 000027718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -976.470822885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8611 5.5147 1.2677 5.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1252 -120.3654 -134.7035 -30.0377 -0.0187 -1.9046

JOB |

Energies

Energy Value Units
SCF Done: -976.470820527 Eh
Zero-point correction 0.329993 Eh
Thermal correction to Energy 0.349714 Eh
Thermal correction to Enthalpy 0.350659 Eh
Thermal correction to Gibbs Free Energy 0.279886 Eh
Sum of electronic and zero-point Energies -976.140827 Eh
Sum of electronic and thermal Energies -976.121106 Eh
Sum of electronic and thermal Enthalpies -976.120162 Eh
Sum of electronic and thermal Free Energies -976.190934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8725 5.4938 -1.3391 5.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4265 -119.8027 -134.9937 29.7448 0.0074 2.4509

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