GENERAL INFO

Title: 000041985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27048
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: -654.202204535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5503 0.1884 -1.2699 2.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3912 -88.9968 -96.9299 2.7790 -3.4114 2.9413

JOB |

Energies

Energy Value Units
SCF Done: -654.202224678 Eh
Zero-point correction 0.241227 Eh
Thermal correction to Energy 0.254138 Eh
Thermal correction to Enthalpy 0.255082 Eh
Thermal correction to Gibbs Free Energy 0.201866 Eh
Sum of electronic and zero-point Energies -653.960998 Eh
Sum of electronic and thermal Energies -653.948087 Eh
Sum of electronic and thermal Enthalpies -653.947143 Eh
Sum of electronic and thermal Free Energies -654.000359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5287 0.2404 -1.2874 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2551 -89.2101 -96.8695 2.6693 -3.1045 3.1775

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