GENERAL INFO

Title: 000059200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 1
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: -866.580622392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1259 0.2844 -0.4517 1.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3842 -122.6201 -115.0682 7.2117 -9.3247 -8.2419

JOB |

Energies

Energy Value Units
SCF Done: -866.580530766 Eh
Zero-point correction 0.370489 Eh
Thermal correction to Energy 0.391462 Eh
Thermal correction to Enthalpy 0.392406 Eh
Thermal correction to Gibbs Free Energy 0.315657 Eh
Sum of electronic and zero-point Energies -866.210042 Eh
Sum of electronic and thermal Energies -866.189068 Eh
Sum of electronic and thermal Enthalpies -866.188124 Eh
Sum of electronic and thermal Free Energies -866.264873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1157 0.5521 0.0572 1.2461

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0293 -109.4362 -127.8149 -11.6329 -0.0731 1.4765

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