GENERAL INFO

Title: 000187308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 O 3
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: -918.790078977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0147 1.4749 -1.2766 1.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4405 -113.6301 -126.5175 -5.0705 4.0245 -5.5411

JOB |

Energies

Energy Value Units
SCF Done: -918.790066767 Eh
Zero-point correction 0.270024 Eh
Thermal correction to Energy 0.286616 Eh
Thermal correction to Enthalpy 0.287561 Eh
Thermal correction to Gibbs Free Energy 0.226547 Eh
Sum of electronic and zero-point Energies -918.520042 Eh
Sum of electronic and thermal Energies -918.503450 Eh
Sum of electronic and thermal Enthalpies -918.502506 Eh
Sum of electronic and thermal Free Energies -918.563520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0372 -1.5032 -1.2427 1.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3199 -113.9542 -126.4970 -4.4208 -4.4236 5.1480

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