GENERAL INFO

Title: 000243367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O2
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: -886.495001943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3016 -0.4442 -1.3748 1.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8795 -121.1528 -124.9361 5.5314 3.2785 -0.7206

JOB |

Energies

Energy Value Units
SCF Done: -886.494955393 Eh
Zero-point correction 0.357076 Eh
Thermal correction to Energy 0.377941 Eh
Thermal correction to Enthalpy 0.378885 Eh
Thermal correction to Gibbs Free Energy 0.304370 Eh
Sum of electronic and zero-point Energies -886.137879 Eh
Sum of electronic and thermal Energies -886.117014 Eh
Sum of electronic and thermal Enthalpies -886.116070 Eh
Sum of electronic and thermal Free Energies -886.190585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3602 -0.9338 1.0849 1.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1101 -121.9905 -123.6791 -6.4818 1.1774 1.5447

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