GENERAL INFO

Title: 000104564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87116
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: -976.471872446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5486 6.0081 -1.1085 8.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8985 -131.4463 -123.0544 -13.6242 9.8332 5.0523

JOB |

Energies

Energy Value Units
SCF Done: -976.471912335 Eh
Zero-point correction 0.329308 Eh
Thermal correction to Energy 0.350002 Eh
Thermal correction to Enthalpy 0.350946 Eh
Thermal correction to Gibbs Free Energy 0.275677 Eh
Sum of electronic and zero-point Energies -976.142604 Eh
Sum of electronic and thermal Energies -976.121910 Eh
Sum of electronic and thermal Enthalpies -976.120966 Eh
Sum of electronic and thermal Free Energies -976.196235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6112 6.0187 0.5302 8.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0421 -132.3948 -122.2208 14.3668 8.8793 -4.4285

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