GENERAL INFO

Title: 000264439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O
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: -1077.76113685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0521 0.9308 3.4502 3.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1633 -143.0744 -153.6370 10.0876 -4.6485 -1.6600

JOB |

Energies

Energy Value Units
SCF Done: -1077.76119606 Eh
Zero-point correction 0.395224 Eh
Thermal correction to Energy 0.418758 Eh
Thermal correction to Enthalpy 0.419702 Eh
Thermal correction to Gibbs Free Energy 0.338671 Eh
Sum of electronic and zero-point Energies -1077.365972 Eh
Sum of electronic and thermal Energies -1077.342438 Eh
Sum of electronic and thermal Enthalpies -1077.341494 Eh
Sum of electronic and thermal Free Energies -1077.422526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9285 1.1971 3.2370 3.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6313 -136.2640 -153.8621 4.3886 -4.0154 -4.9682

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