GENERAL INFO

Title: 000192629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -885.284249392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0846 -0.7751 -0.6707 1.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1398 -125.0336 -120.5417 -11.5589 15.4651 -6.4512

JOB |

Energies

Energy Value Units
SCF Done: -885.284281132 Eh
Zero-point correction 0.335429 Eh
Thermal correction to Energy 0.355302 Eh
Thermal correction to Enthalpy 0.356246 Eh
Thermal correction to Gibbs Free Energy 0.287430 Eh
Sum of electronic and zero-point Energies -884.948852 Eh
Sum of electronic and thermal Energies -884.928979 Eh
Sum of electronic and thermal Enthalpies -884.928035 Eh
Sum of electronic and thermal Free Energies -884.996852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1026 0.4114 0.9174 1.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1913 -119.0583 -126.7565 17.2614 -8.5256 -5.6990

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