GENERAL INFO

Title: 000057136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -882.903047945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3095 2.1042 0.6145 3.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3710 -110.3122 -127.4833 -7.9106 -5.1448 4.4096

JOB |

Energies

Energy Value Units
SCF Done: -882.903050690 Eh
Zero-point correction 0.294417 Eh
Thermal correction to Energy 0.311544 Eh
Thermal correction to Enthalpy 0.312488 Eh
Thermal correction to Gibbs Free Energy 0.250127 Eh
Sum of electronic and zero-point Energies -882.608634 Eh
Sum of electronic and thermal Energies -882.591507 Eh
Sum of electronic and thermal Enthalpies -882.590562 Eh
Sum of electronic and thermal Free Energies -882.652924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2983 2.1041 -0.6716 3.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2036 -110.7550 -127.3354 7.6949 -5.2591 -4.6785

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