GENERAL INFO

Title: 000182381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -978.804306833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6901 -0.9264 -0.3802 3.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1529 -123.7043 -132.0131 -5.2960 -12.8056 -0.1223

JOB |

Energies

Energy Value Units
SCF Done: -978.804283122 Eh
Zero-point correction 0.375298 Eh
Thermal correction to Energy 0.395853 Eh
Thermal correction to Enthalpy 0.396798 Eh
Thermal correction to Gibbs Free Energy 0.326896 Eh
Sum of electronic and zero-point Energies -978.428985 Eh
Sum of electronic and thermal Energies -978.408430 Eh
Sum of electronic and thermal Enthalpies -978.407486 Eh
Sum of electronic and thermal Free Energies -978.477387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7221 0.8282 -0.2882 3.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0301 -123.8169 -132.4497 -5.8594 12.1462 0.8232

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