GENERAL INFO

Title: 000138478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -655.531006232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7998 -1.0958 0.3037 2.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8651 -91.5318 -91.8348 3.3829 -3.6325 -2.8809

JOB |

Energies

Energy Value Units
SCF Done: -655.531040412 Eh
Zero-point correction 0.265920 Eh
Thermal correction to Energy 0.280202 Eh
Thermal correction to Enthalpy 0.281146 Eh
Thermal correction to Gibbs Free Energy 0.222367 Eh
Sum of electronic and zero-point Energies -655.265120 Eh
Sum of electronic and thermal Energies -655.250839 Eh
Sum of electronic and thermal Enthalpies -655.249895 Eh
Sum of electronic and thermal Free Energies -655.308673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7563 -1.1095 -0.4618 2.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5282 -89.1541 -94.5072 4.9431 -0.7657 -0.4249

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