GENERAL INFO

Title: 000278949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174682
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: -655.544085584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6627 -0.0385 0.1053 1.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0190 -90.5040 -97.3159 -4.3632 1.3342 3.8708

JOB |

Energies

Energy Value Units
SCF Done: -655.544136284 Eh
Zero-point correction 0.265479 Eh
Thermal correction to Energy 0.280072 Eh
Thermal correction to Enthalpy 0.281017 Eh
Thermal correction to Gibbs Free Energy 0.223378 Eh
Sum of electronic and zero-point Energies -655.278657 Eh
Sum of electronic and thermal Energies -655.264064 Eh
Sum of electronic and thermal Enthalpies -655.263120 Eh
Sum of electronic and thermal Free Energies -655.320759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6612 -0.0576 -0.1214 1.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8012 -88.7949 -98.7044 4.0588 -2.2121 1.8706

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