GENERAL INFO

Title: 000223511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O2
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: -730.657670888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7196 -0.0559 -1.0976 1.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1912 -96.4603 -97.9093 7.9324 -11.8087 0.6161

JOB |

Energies

Energy Value Units
SCF Done: -730.657740896 Eh
Zero-point correction 0.268969 Eh
Thermal correction to Energy 0.284689 Eh
Thermal correction to Enthalpy 0.285633 Eh
Thermal correction to Gibbs Free Energy 0.224097 Eh
Sum of electronic and zero-point Energies -730.388772 Eh
Sum of electronic and thermal Energies -730.373052 Eh
Sum of electronic and thermal Enthalpies -730.372108 Eh
Sum of electronic and thermal Free Energies -730.433644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6364 0.2679 -1.1181 1.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0876 -96.3476 -100.1802 5.3448 12.0221 -0.7548

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