GENERAL INFO

Title: 000292218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO3
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: -980.034809688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5714 -2.9781 -2.8050 4.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4496 -132.7573 -130.1574 -4.9378 0.5534 -6.7551

JOB |

Energies

Energy Value Units
SCF Done: -980.035007360 Eh
Zero-point correction 0.399823 Eh
Thermal correction to Energy 0.419963 Eh
Thermal correction to Enthalpy 0.420908 Eh
Thermal correction to Gibbs Free Energy 0.353294 Eh
Sum of electronic and zero-point Energies -979.635184 Eh
Sum of electronic and thermal Energies -979.615044 Eh
Sum of electronic and thermal Enthalpies -979.614100 Eh
Sum of electronic and thermal Free Energies -979.681714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8699 -2.6841 -2.8111 4.8315

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3932 -133.0529 -130.0677 -2.8242 1.0650 -6.2120

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