GENERAL INFO

Title: 000093613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: -920.936112832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6111 -4.3799 -0.2196 4.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4216 -124.8618 -123.5076 -0.1266 8.3134 -5.6767

JOB |

Energies

Energy Value Units
SCF Done: -920.936008513 Eh
Zero-point correction 0.381993 Eh
Thermal correction to Energy 0.401379 Eh
Thermal correction to Enthalpy 0.402323 Eh
Thermal correction to Gibbs Free Energy 0.333258 Eh
Sum of electronic and zero-point Energies -920.554015 Eh
Sum of electronic and thermal Energies -920.534630 Eh
Sum of electronic and thermal Enthalpies -920.533686 Eh
Sum of electronic and thermal Free Energies -920.602751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6502 -4.1121 -1.4799 4.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0355 -120.4258 -127.1451 -2.7193 7.2063 -4.3384

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