GENERAL INFO

Title: 000051951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 1 O 2
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: -977.433967436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4874 0.4820 -0.6889 2.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3589 -118.9245 -133.2147 -7.6912 -1.4906 -1.4202

JOB |

Energies

Energy Value Units
SCF Done: -977.433917768 Eh
Zero-point correction 0.334602 Eh
Thermal correction to Energy 0.355978 Eh
Thermal correction to Enthalpy 0.356923 Eh
Thermal correction to Gibbs Free Energy 0.280014 Eh
Sum of electronic and zero-point Energies -977.099316 Eh
Sum of electronic and thermal Energies -977.077939 Eh
Sum of electronic and thermal Enthalpies -977.076995 Eh
Sum of electronic and thermal Free Energies -977.153903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3297 0.6312 -1.0311 2.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9515 -118.0309 -132.3544 -6.9159 0.3752 -4.3673

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