GENERAL INFO

Title: 000121060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -654.335345846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9566 1.8568 0.5515 4.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8101 -83.0498 -99.6862 -11.7389 0.0159 -1.7177

JOB |

Energies

Energy Value Units
SCF Done: -654.335348388 Eh
Zero-point correction 0.242991 Eh
Thermal correction to Energy 0.256978 Eh
Thermal correction to Enthalpy 0.257922 Eh
Thermal correction to Gibbs Free Energy 0.198945 Eh
Sum of electronic and zero-point Energies -654.092357 Eh
Sum of electronic and thermal Energies -654.078370 Eh
Sum of electronic and thermal Enthalpies -654.077426 Eh
Sum of electronic and thermal Free Energies -654.136403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9600 1.8519 0.5432 4.4053

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6488 -83.0262 -99.7132 -11.7271 0.0557 -1.4468

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