GENERAL INFO

Title: 000298330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O
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: -693.566363633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9565 0.3768 -1.4082 1.7435

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6537 -95.1518 -98.7656 -1.1925 3.3793 3.0008

JOB |

Energies

Energy Value Units
SCF Done: -693.566347316 Eh
Zero-point correction 0.269452 Eh
Thermal correction to Energy 0.284947 Eh
Thermal correction to Enthalpy 0.285891 Eh
Thermal correction to Gibbs Free Energy 0.224952 Eh
Sum of electronic and zero-point Energies -693.296896 Eh
Sum of electronic and thermal Energies -693.281401 Eh
Sum of electronic and thermal Enthalpies -693.280456 Eh
Sum of electronic and thermal Free Energies -693.341395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1007 -0.5585 1.2317 1.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1601 -93.5009 -101.0686 -1.0207 1.9729 0.9053

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