GENERAL INFO

Title: 000060288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1016.92546218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9531 -0.2182 -0.5854 2.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2978 -125.1407 -135.1097 21.9327 1.3538 -3.9193

JOB |

Energies

Energy Value Units
SCF Done: -1016.92541710 Eh
Zero-point correction 0.381043 Eh
Thermal correction to Energy 0.401883 Eh
Thermal correction to Enthalpy 0.402827 Eh
Thermal correction to Gibbs Free Energy 0.330160 Eh
Sum of electronic and zero-point Energies -1016.544375 Eh
Sum of electronic and thermal Energies -1016.523534 Eh
Sum of electronic and thermal Enthalpies -1016.522590 Eh
Sum of electronic and thermal Free Energies -1016.595257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9361 0.3001 -0.6053 2.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0141 -127.7639 -135.9289 20.9829 -3.8220 2.7998

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