GENERAL INFO

Title: 000243152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O
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: -812.528732583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9956 -1.5431 0.2743 1.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2344 -113.1495 -123.2521 12.7508 -1.9267 -2.1951

JOB |

Energies

Energy Value Units
SCF Done: -812.528728489 Eh
Zero-point correction 0.379595 Eh
Thermal correction to Energy 0.397505 Eh
Thermal correction to Enthalpy 0.398450 Eh
Thermal correction to Gibbs Free Energy 0.335461 Eh
Sum of electronic and zero-point Energies -812.149133 Eh
Sum of electronic and thermal Energies -812.131223 Eh
Sum of electronic and thermal Enthalpies -812.130279 Eh
Sum of electronic and thermal Free Energies -812.193268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9731 1.5586 0.2678 1.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9880 -113.4831 -123.2870 12.9862 1.9215 2.0779

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