GENERAL INFO

Title: 000289514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O3
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: -923.593870006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2928 -3.8548 -4.0057 5.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6221 -117.2450 -133.5065 -0.6390 11.4951 -6.1015

JOB |

Energies

Energy Value Units
SCF Done: -923.593867880 Eh
Zero-point correction 0.360525 Eh
Thermal correction to Energy 0.379392 Eh
Thermal correction to Enthalpy 0.380337 Eh
Thermal correction to Gibbs Free Energy 0.314642 Eh
Sum of electronic and zero-point Energies -923.233343 Eh
Sum of electronic and thermal Energies -923.214475 Eh
Sum of electronic and thermal Enthalpies -923.213531 Eh
Sum of electronic and thermal Free Energies -923.279226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 -3.8254 -4.0369 5.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3674 -117.1373 -133.9026 -0.8622 11.1528 -6.0023

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