GENERAL INFO

Title: 000209844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -809.176357547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1031 0.3740 0.0271 0.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8395 -101.4499 -108.1562 5.4399 7.1299 -2.0888

JOB |

Energies

Energy Value Units
SCF Done: -809.176283517 Eh
Zero-point correction 0.323738 Eh
Thermal correction to Energy 0.342464 Eh
Thermal correction to Enthalpy 0.343408 Eh
Thermal correction to Gibbs Free Energy 0.275571 Eh
Sum of electronic and zero-point Energies -808.852545 Eh
Sum of electronic and thermal Energies -808.833820 Eh
Sum of electronic and thermal Enthalpies -808.832875 Eh
Sum of electronic and thermal Free Energies -808.900712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1205 -0.3688 0.0271 0.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8425 -102.0539 -107.5035 6.7079 -6.2339 2.2127

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