GENERAL INFO

Title: 000001255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -938.361952586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2940 -0.5513 -0.8665 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6847 -117.8511 -117.8838 6.4641 8.9931 -5.9504

JOB |

Energies

Energy Value Units
SCF Done: -938.361980359 Eh
Zero-point correction 0.327051 Eh
Thermal correction to Energy 0.344577 Eh
Thermal correction to Enthalpy 0.345521 Eh
Thermal correction to Gibbs Free Energy 0.282884 Eh
Sum of electronic and zero-point Energies -938.034929 Eh
Sum of electronic and thermal Energies -938.017403 Eh
Sum of electronic and thermal Enthalpies -938.016459 Eh
Sum of electronic and thermal Free Energies -938.079097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1789 -0.8462 -0.9225 2.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6975 -116.7115 -117.0439 6.4902 8.8831 -4.7406

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