GENERAL INFO

Title: 000242762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O
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: -655.545005322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7147 -0.3900 2.0739 2.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4788 -83.9638 -100.6731 -1.9797 6.0204 0.3252

JOB |

Energies

Energy Value Units
SCF Done: -655.544998237 Eh
Zero-point correction 0.264455 Eh
Thermal correction to Energy 0.278647 Eh
Thermal correction to Enthalpy 0.279591 Eh
Thermal correction to Gibbs Free Energy 0.223660 Eh
Sum of electronic and zero-point Energies -655.280544 Eh
Sum of electronic and thermal Energies -655.266352 Eh
Sum of electronic and thermal Enthalpies -655.265408 Eh
Sum of electronic and thermal Free Energies -655.321339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7197 -0.4262 -2.0628 2.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3618 -84.5705 -100.4684 2.2010 6.0753 0.5060

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