GENERAL INFO

Title: 000035869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 O 2
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: -844.872380548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3394 0.0026 -1.5746 2.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5539 -101.4987 -122.1822 0.0151 -7.5331 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -844.872379521 Eh
Zero-point correction 0.286833 Eh
Thermal correction to Energy 0.302050 Eh
Thermal correction to Enthalpy 0.302995 Eh
Thermal correction to Gibbs Free Energy 0.243423 Eh
Sum of electronic and zero-point Energies -844.585546 Eh
Sum of electronic and thermal Energies -844.570329 Eh
Sum of electronic and thermal Enthalpies -844.569385 Eh
Sum of electronic and thermal Free Energies -844.628956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3375 0.0021 1.5774 2.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1194 -101.4988 -122.2791 -0.0129 -7.4367 -0.0031

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