GENERAL INFO

Title: 000141202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 1
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: -693.446157849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8752 -2.4778 -3.0689 4.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0703 -102.6037 -107.9644 0.8012 1.0207 -11.5035

JOB |

Energies

Energy Value Units
SCF Done: -693.446164000 Eh
Zero-point correction 0.267555 Eh
Thermal correction to Energy 0.283229 Eh
Thermal correction to Enthalpy 0.284173 Eh
Thermal correction to Gibbs Free Energy 0.223365 Eh
Sum of electronic and zero-point Energies -693.178609 Eh
Sum of electronic and thermal Energies -693.162935 Eh
Sum of electronic and thermal Enthalpies -693.161991 Eh
Sum of electronic and thermal Free Energies -693.222799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9153 -3.5763 -1.6417 4.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5541 -112.6311 -97.8162 1.9230 0.8346 -9.1249

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