GENERAL INFO

Title: 000263268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O
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: -692.403162497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5845 1.0136 0.2852 1.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7420 -92.8974 -105.8475 9.8980 1.5039 -2.5840

JOB |

Energies

Energy Value Units
SCF Done: -692.403170936 Eh
Zero-point correction 0.251520 Eh
Thermal correction to Energy 0.265092 Eh
Thermal correction to Enthalpy 0.266036 Eh
Thermal correction to Gibbs Free Energy 0.211082 Eh
Sum of electronic and zero-point Energies -692.151651 Eh
Sum of electronic and thermal Energies -692.138079 Eh
Sum of electronic and thermal Enthalpies -692.137135 Eh
Sum of electronic and thermal Free Energies -692.192089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8144 0.4559 0.3443 1.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0677 -86.9505 -105.8942 7.2592 1.8080 -2.7310

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