GENERAL INFO

Title: 000236073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3
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: -976.471694899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8698 -3.7552 -2.1345 4.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8966 -132.0948 -128.9974 7.3994 -0.4084 -6.7894

JOB |

Energies

Energy Value Units
SCF Done: -976.471725167 Eh
Zero-point correction 0.329703 Eh
Thermal correction to Energy 0.349169 Eh
Thermal correction to Enthalpy 0.350113 Eh
Thermal correction to Gibbs Free Energy 0.280415 Eh
Sum of electronic and zero-point Energies -976.142022 Eh
Sum of electronic and thermal Energies -976.122556 Eh
Sum of electronic and thermal Enthalpies -976.121612 Eh
Sum of electronic and thermal Free Energies -976.191310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9438 3.6692 0.1666 4.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3772 -139.3595 -124.9065 0.3325 2.6543 -2.0708

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