GENERAL INFO

Title: 000070830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46764
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: -654.344234449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1868 0.0016 -3.1153 3.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4136 -89.3459 -98.5943 0.0013 -1.8356 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -654.344236392 Eh
Zero-point correction 0.241262 Eh
Thermal correction to Energy 0.255139 Eh
Thermal correction to Enthalpy 0.256083 Eh
Thermal correction to Gibbs Free Energy 0.200179 Eh
Sum of electronic and zero-point Energies -654.102974 Eh
Sum of electronic and thermal Energies -654.089097 Eh
Sum of electronic and thermal Enthalpies -654.088153 Eh
Sum of electronic and thermal Free Energies -654.144057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1647 0.0005 -3.1236 3.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3665 -89.3458 -98.5767 0.0002 1.6689 0.0019

Report data Creative Commons License
This HTML file Creative Commons License