GENERAL INFO

Title: 000296800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189456
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: -692.407248390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2933 2.4860 -1.7058 3.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5510 -101.9624 -94.4379 -11.1440 0.7140 4.8345

JOB |

Energies

Energy Value Units
SCF Done: -692.407276797 Eh
Zero-point correction 0.251288 Eh
Thermal correction to Energy 0.264587 Eh
Thermal correction to Enthalpy 0.265531 Eh
Thermal correction to Gibbs Free Energy 0.210550 Eh
Sum of electronic and zero-point Energies -692.155988 Eh
Sum of electronic and thermal Energies -692.142690 Eh
Sum of electronic and thermal Enthalpies -692.141746 Eh
Sum of electronic and thermal Free Energies -692.196727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2515 -2.4206 -1.8494 3.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0557 -101.5992 -95.1175 -10.9193 -1.3316 -5.1714

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