GENERAL INFO

Title: 000046689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -937.261780964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9231 -1.0532 -1.9655 3.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6785 -126.4011 -121.4154 12.0682 -6.6993 4.8099

JOB |

Energies

Energy Value Units
SCF Done: -937.261714436 Eh
Zero-point correction 0.301432 Eh
Thermal correction to Energy 0.321054 Eh
Thermal correction to Enthalpy 0.321998 Eh
Thermal correction to Gibbs Free Energy 0.248157 Eh
Sum of electronic and zero-point Energies -936.960282 Eh
Sum of electronic and thermal Energies -936.940661 Eh
Sum of electronic and thermal Enthalpies -936.939716 Eh
Sum of electronic and thermal Free Energies -937.013558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0263 1.8041 -1.0501 3.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5513 -119.0934 -125.7027 5.5019 13.2041 -3.0835

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