GENERAL INFO

Title: 000056556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 3
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: -980.026058120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9367 0.0717 1.0317 4.0703

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9455 -123.8517 -132.9704 2.7456 -1.3148 -4.4251

JOB |

Energies

Energy Value Units
SCF Done: -980.026109534 Eh
Zero-point correction 0.394106 Eh
Thermal correction to Energy 0.416745 Eh
Thermal correction to Enthalpy 0.417689 Eh
Thermal correction to Gibbs Free Energy 0.340860 Eh
Sum of electronic and zero-point Energies -979.632004 Eh
Sum of electronic and thermal Energies -979.609365 Eh
Sum of electronic and thermal Enthalpies -979.608421 Eh
Sum of electronic and thermal Free Energies -979.685250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8405 -0.4417 -1.2765 4.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9233 -124.4941 -131.7816 -1.6749 -0.4426 5.7079

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