GENERAL INFO

Title: 000128642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: -961.391958064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7201 -0.0232 -1.2441 1.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4220 -118.2669 -147.9988 -0.6211 -12.2182 -1.2317

JOB |

Energies

Energy Value Units
SCF Done: -961.391972878 Eh
Zero-point correction 0.345685 Eh
Thermal correction to Energy 0.367521 Eh
Thermal correction to Enthalpy 0.368466 Eh
Thermal correction to Gibbs Free Energy 0.288622 Eh
Sum of electronic and zero-point Energies -961.046287 Eh
Sum of electronic and thermal Energies -961.024451 Eh
Sum of electronic and thermal Enthalpies -961.023507 Eh
Sum of electronic and thermal Free Energies -961.103351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7165 -0.2812 1.2140 1.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0678 -120.0482 -146.3451 3.0906 -11.5376 7.1788

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