GENERAL INFO

Title: 000134458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -790.480304300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1360 1.0776 -1.4151 1.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2734 -108.3251 -114.0696 7.4515 -3.5665 -3.3161

JOB |

Energies

Energy Value Units
SCF Done: -790.480480955 Eh
Zero-point correction 0.360688 Eh
Thermal correction to Energy 0.378513 Eh
Thermal correction to Enthalpy 0.379458 Eh
Thermal correction to Gibbs Free Energy 0.316543 Eh
Sum of electronic and zero-point Energies -790.119792 Eh
Sum of electronic and thermal Energies -790.101968 Eh
Sum of electronic and thermal Enthalpies -790.101023 Eh
Sum of electronic and thermal Free Energies -790.163938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0938 -1.1527 1.3584 1.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7969 -107.3979 -114.3547 -7.4113 3.1027 -3.1883

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