GENERAL INFO

Title: 000288686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3
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: -977.652512429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7958 0.0032 3.3553 3.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7016 -163.1077 -107.8783 -0.0623 0.3788 0.0155

JOB |

Energies

Energy Value Units
SCF Done: -977.652532956 Eh
Zero-point correction 0.348301 Eh
Thermal correction to Energy 0.370820 Eh
Thermal correction to Enthalpy 0.371764 Eh
Thermal correction to Gibbs Free Energy 0.296558 Eh
Sum of electronic and zero-point Energies -977.304232 Eh
Sum of electronic and thermal Energies -977.281713 Eh
Sum of electronic and thermal Enthalpies -977.280769 Eh
Sum of electronic and thermal Free Energies -977.355975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5961 0.0016 -3.3960 3.4479

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2928 -163.1090 -108.0599 0.0013 0.1673 -0.0109

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